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(2S)-2-amino-5-guanidino-pentanoic acid; (2S)-5-oxopyrrolidine-2-carboxylic acid
(2S)-2-amino-5-guanidino-pentanoic acid; (2S)-5-oxopyrrolidine-2-carboxylic acid ID: AN-40207
CAS:56265-06-6
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1N[C@@H](CC1)C(=O)O.OC(=O)[C@@H](N)CCCN=C(N)N	198346
FORMULA: C11H21N5O5
MASS: 303.3149
EXACT MASS: 303.1542688
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3155     0.0000 
   O   3    3.8543     1.7321     0.0000 
   O   4   10.1007     8.3340    10.0121     0.0000 
   O   5   11.1382     9.8422    11.4748     1.7321     0.0000 
   N   6    1.7820     2.6767     2.0886     9.6980    10.9532     0.0000 
   N   7    9.7037     9.1146    10.6175     2.6458     2.0000     9.7782 
   N   8    6.1018     6.1819     7.4439     4.5826     5.1961     6.3072 
   N   9    4.5043     5.5376     6.4801     6.2450     6.9282     5.0051 
   N  10    4.9188     4.4499     5.7430     5.1962     6.2450     4.7811 
   C  11    2.5876     1.7320     1.7321     8.9199    10.2530     1.0000 
   C  12    2.5876     2.0885     2.6767     8.0803     9.3521     1.6180 
   C  13    1.7821     3.0608     3.3318     8.4234     9.5600     1.6180 
   C  14    1.0001     3.3317     3.0608     9.4195    10.5586     1.0000 
   C  15    8.4926     7.4608     9.0167     2.0000     2.6457     8.3481 
   C  16    3.5202     1.0000     1.0000     9.0603    10.4987     1.7820 
   C  17    7.7572     7.1949     8.6505     3.0000     3.4641     7.7789 
   C  18    9.4402     8.4450    10.0125     1.7321     1.7320     9.3403 
   C  19    6.7957     6.2539     7.6734     3.6056     4.3589     6.7794 
   C  20   10.2013     8.8439    10.4748     1.0001     1.0000     9.9710 
   C  21    5.1223     5.3442     6.5162     5.2915     6.0827     5.3132 
   H  22    2.6833     1.8700     1.2583     9.4972    10.8518     0.9063 
   H  23    3.1853     1.5714     2.5190     7.8008     9.1481     2.0013 
   H  24    2.8881     2.3947     3.2403     7.5124     8.7548     2.1989 
   H  25    2.2973     3.1768     3.7317     7.8336     8.9480     2.1989 
   H  26    1.5351     3.6808     3.8802     8.5665     9.6118     2.0014 
   H  27    1.9763     2.9537     1.9696    10.2925    11.5636     0.6200 
   H  28    8.0252     6.8494     8.4178     2.1943     3.1512     7.8038 
   H  29    8.8161     7.4774     9.0862     1.4332     2.4059     8.5557 
   H  30    8.2734     7.8147     9.2642     2.9562     3.1022     8.3580 
   H  31    7.5174     7.3112     8.6896     3.5889     3.8917     7.6771 
   H  32   10.0328     9.0570    10.6303     1.8397     1.2346     9.9563 
   H  33    6.3120     5.6341     7.0584     3.8982     4.8281     6.2088 
   H  34    7.0993     6.1628     7.6654     3.1102     4.0506     6.9347 
   H  35    9.3014     8.9681    10.4155     3.1409     2.6200     9.4703 
   H  36   10.3112     9.7163    11.2296     2.8292     1.7732    10.3980 
   H  37    4.8764     0.6200     1.8397     8.5231    10.0823     3.1840 
   H  38   10.6262     8.6807    10.3797     0.6200     1.8397    10.1600 
   H  39    3.8855     5.1287     5.9655     6.7056     7.4716     4.4174 
   H  40    4.8146     6.1416     7.0351     6.4222     6.9559     5.4777 
   H  41    4.3592     3.9294     5.1554     5.7415     6.8428     4.1619 
   H  42    5.4321     4.4857     5.9075     4.6695     5.8142     5.1434 

              N   7      N   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    3.6055     0.0000 
   N   9    5.2915     1.7321     0.0000 
   N  10    5.0000     1.7320     1.7321     0.0000 
   C  11    9.2056     5.8675     4.7814     4.2270     0.0000 
   C  12    8.2409     4.8701     3.8040     3.2476     0.9999     0.0000 
   C  13    8.2692     4.7385     3.3872     3.3187     1.6180     1.0000 
   C  14    9.2465     5.6903     4.2440     4.3154     1.6180     1.6180 
   C  15    1.7320     2.6457     4.3589     3.6055     7.6931     6.7632 
   C  16    9.6186     6.4564     5.5534     4.7488     1.0001     1.7821 
   C  17    2.0000     1.7320     3.4641     3.0000     7.2106     6.2423 
   C  18    1.0000     3.4641     5.1962     4.5826     8.6925     7.7598 
   C  19    3.0000     1.0000     2.6458     2.0000     6.2143     5.2434 
   C  20    1.7320     4.3589     6.0828     5.2915     9.2601     8.3659 
   C  21    4.5826     1.0000     1.0001     1.0000     4.9043     3.9045 
   H  22    9.8231     6.4852     5.3687     4.8469     0.6200     1.6153 
   H  23    8.1546     4.9249     4.0552     3.2280     1.1201     0.6199 
   H  24    7.6227     4.2561     3.2564     2.6278     1.6116     0.6200 
   H  25    7.6493     4.1247     2.8276     2.7040     2.0014     1.1202 
   H  26    8.2177     4.6320     3.1324     3.3842     2.1989     1.6117 
   H  27   10.3980     6.9244     5.5997     5.4004     1.4537     2.2159 
   H  28    2.3451     2.4059     4.0507     3.1102     7.1227     6.2073 
   H  29    2.0295     3.1512     4.8282     3.8982     7.8472     6.9504 
   H  30    1.4332     2.1828     3.8917     3.5889     7.8100     6.8360 
   H  31    2.1943     1.4156     3.1022     2.9561     7.1787     6.1915 
   H  32    0.8743     4.0130     5.7415     5.1927     9.3121     8.3781 
   H  33    3.5889     1.0812     2.4059     1.4332     5.6168     4.6543 
   H  34    2.9561     1.5968     3.1513     2.1944     6.2954     5.3554 
   H  35    0.6201     3.2069     4.8399     4.7206     8.9470     7.9672 
   H  36    0.6200     4.2100     5.8809     5.6200     9.8245     8.8606 
   H  37    9.4615     6.6588     6.1021     4.9325     2.2901     2.7084 
   H  38    3.1408     5.1927     6.8429     5.7415     9.3545     8.5426 
   H  39    5.8809     2.2901     0.6200     1.8397     4.2489     3.2926 
   H  40    5.2100     1.8397     0.6200     2.2901     5.3217     4.3598 
   H  41    5.6200     2.2901     1.8397     0.6200     3.6137     2.6301 
   H  42    4.7206     1.8396     2.2901     0.6200     4.4978     3.5569 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.9999     0.0000 
   C  15    6.9239     7.9209     0.0000 
   C  16    2.5876     2.5876     8.0239     0.0000 
   C  17    6.2796     7.2628     1.0000     7.6506     0.0000 
   C  18    7.9002     8.8947     1.0000     9.0209     1.7320     0.0000 
   C  19    5.2877     6.2748     1.7320     6.6737     1.0000     2.6457 
   C  20    8.5977     9.5974     1.7320     9.4989     2.6457     1.0000 
   C  21    3.7390     4.6909     3.4641     5.5400     2.6457     4.3589 
   H  22    2.1026     1.8211     8.3023     0.9064     7.8289     9.3020 
   H  23    1.6116     2.1988     6.6077     1.5351     6.1698     7.6077 
   H  24    1.1202     2.0014     6.1559     2.2973     5.6236     7.1509 
   H  25    0.6200     1.6116     6.3095     2.8881     5.6596     7.2835 
   H  26    0.6200     1.1201     6.9662     3.1854     6.2529     7.9211 
   H  27    2.2159     1.4537     8.9631     1.9763     8.3986     9.9563 
   H  28    6.4151     7.4147     0.6200     7.4277     1.0813     1.5967 
   H  29    7.1923     8.1922     0.6200     8.1046     1.5968     1.0812 
   H  30    6.8391     7.8144     1.0813     8.2643     0.6200     1.4156 
   H  31    6.1302     7.0932     1.5967     7.6920     0.6200     2.1828 
   H  32    8.5083     9.5012     1.6200     9.6394     2.2901     0.6200 
   H  33    4.7491     5.7437     2.1829     6.0585     1.5967     3.1512 
   H  34    5.5107     6.5087     1.4155     6.6676     1.0812     2.4059 
   H  35    7.9290     8.8920     1.8397     9.4156     1.7733     1.4158 
   H  36    8.8869     9.8628     2.2901    10.2312     2.6200     1.4158 
   H  37    3.6771     3.9055     7.7789     1.4158     7.5792     8.7492 
   H  38    8.9282     9.9201     2.6200     9.4446     3.6200     2.2901 
   H  39    2.8007     3.6337     4.8708     5.0644     4.0131     5.7415 
   H  40    3.8648     4.6619     4.4726     6.1247     3.5192     5.2330 
   H  41    2.7174     3.7168     4.2100     4.1665     3.6200     5.1927 
   H  42    3.7672     4.7668     3.2069     4.9076     2.7431     4.2029 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.4641     0.0000 
   C  21    1.7320     5.1961     0.0000 
   H  22    6.8332     9.8571     5.5188     0.0000 
   H  23    5.1818     8.1531     4.0049     1.7041     0.0000 
   H  24    4.6244     7.7721     3.2977     2.2303     0.8297     0.0000 
   H  25    4.6681     7.9892     3.1262     2.5595     1.6169     0.8704 
   H  26    5.2805     8.6701     3.6387     2.6295     2.2129     1.6170 
   H  27    7.3991    10.5796     5.9292     1.0841     2.5412     2.8093 
   H  28    1.4156     2.1828     3.1022     7.7280     6.0286     5.6063 
   H  29    2.1829     1.4155     3.8917     8.4461     6.7425     6.3568 
   H  30    1.5967     2.4059     3.1512     8.4292     6.7777     6.2164 
   H  31    1.0813     3.1512     2.4060     7.7987     6.1808     5.5719 
   H  32    3.2380     0.8743     4.9340     9.9219     8.2277     7.7684 
   H  33    0.6200     3.8917     1.4155     6.2344     4.5731     4.0374 
   H  34    0.6200     3.1021     2.1829     6.9080     5.2220     4.7453 
   H  35    2.7431     2.2901     4.2029     9.5668     7.9242     7.3472 
   H  36    3.6200     1.8396     5.1927    10.4417     8.7713     8.2425 
   H  37    6.6638     9.0893     5.8568     2.3221     2.1856     3.0035 
   H  38    4.2100     1.4158     5.8808     9.9205     8.2345     7.9880 
   H  39    3.1408     6.6018     1.4158     4.8223     3.6021     2.7821 
   H  40    2.8292     6.1647     1.4158     5.8962     4.6425     3.8327 
   H  41    2.6200     5.8808     1.4158     4.2338     2.6364     2.0102 
   H  42    1.7732     4.8399     1.4157     5.1118     3.4342     2.9491 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8298     0.0000 
   H  27    2.8093     2.5412     0.0000 
   H  28    5.8064     6.4922     8.4156     0.0000 
   H  29    6.5868     7.2821     9.1641     0.7971     0.0000 
   H  30    6.2194     6.7847     8.9780     1.4516     1.6889     0.0000 
   H  31    5.5127     6.0443     8.2964     1.6889     2.2064     0.7970 
   H  32    7.8907     8.5183    10.5727     2.2128     1.6309     1.8777 
   H  33    4.1323     4.7838     6.8273     1.7321     2.5292     2.2063 
   H  34    4.8977     5.5682     7.5504     0.9350     1.7320     1.6888 
   H  35    7.3112     7.8389    10.0900     2.3981     2.2860     1.1541 
   H  36    8.2671     8.8300    11.0179     2.9097     2.4959     2.0484 
   H  37    3.7954     4.2972     3.3853     7.1616     7.7512     8.1988 
   H  38    8.3470     9.0948    10.7469     2.7951     2.0484     3.5651 
   H  39    2.2652     2.5184     5.0051     4.5178     5.3075     4.4690 
   H  40    3.3386     3.5417     6.0577     4.2428     4.9904     3.8653 
   H  41    2.1088     2.8256     4.7811     3.6980     4.4781     4.2079 
   H  42    3.1683     3.8991     5.7572     2.6630     3.4290     3.3572 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.6726     0.0000 
   H  33    1.6889     3.7599     0.0000 
   H  34    1.4516     3.0231     0.7971     0.0000 
   H  35    1.7991     1.4674     3.3572     2.8258     0.0000 
   H  36    2.7951     1.0000     4.2079     3.5650     1.0739     0.0000 
   H  37    7.7337     9.3540     6.0469     6.5265     9.3480    10.0543 
   H  38    4.2079     2.2901     4.4781     3.6980     3.6740     3.2380 
   H  39    3.6871     6.3006     2.8161     3.5956     5.4428     6.4759 
   H  40    3.0691     5.7415     2.7169     3.3947     4.7100     5.7745 
   H  41    3.5651     5.8050     2.0484     2.7952     5.3371     6.2400 
   H  42    2.8259     4.8212     1.1541     1.7992     4.5097     5.3371 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    8.8334     0.0000 
   H  39    5.7129     7.2920     0.0000 
   H  40    6.7114     7.0323     1.0739     0.0000 
   H  41    4.4419     6.2700     1.7321     2.4522     0.0000 
   H  42    4.9128     5.1962     2.4522     2.8059     1.0739     0.0000 




ATOMIC CHARGES
   O   1   -0.2758000239
   O   2   -0.4793270699
   O   3   -0.2489141028
   O   4   -0.4795343345
   O   5   -0.2492542477
   N   6   -0.3023477600
   N   7   -0.3183997701
   N   8   -0.1137922297
   N   9   -0.2892547226
   N  10   -0.2892547226
   C  11    0.1206398816
   C  12   -0.0158517944
   C  13    0.0261600454
   C  14    0.2137278594
   C  15   -0.0243979653
   C  16    0.3252677382
   C  17   -0.0167210604
   C  18    0.1033438831
   C  19    0.1047452635
   C  20    0.3217143918
   C  21    0.3764683538
   H  22    0.0614333143
   H  23    0.0292964644
   H  24    0.0292964644
   H  25    0.0358989598
   H  26    0.0358989598
   H  27    0.1495080840
   H  28    0.0286511980
   H  29    0.0286511980
   H  30    0.0297424063
   H  31    0.0297424063
   H  32    0.0573875751
   H  33    0.0692814988
   H  34    0.0692814988
   H  35    0.1189553151
   H  36    0.1189553151
   H  37    0.2951129798
   H  38    0.2951032010
   H  39    0.2546463871
   H  40    0.2546463871
   H  41    0.2546463871
   H  42    0.2546463871


BOND ANGLES
  16    2   37   C2   O3   HO    119.996
  20    4   38   C2   O3   HO    120.000
  11    6   14   C3  Nam   C2    107.997
  11    6   27   C3  Nam   HC    126.001
  14    6   27   C2  Nam   HC    126.001
  18    7   35   C3   N3   HC    120.002
  18    7   36   C3   N3   HC    120.001
  35    7   36   HC   N3   HC    119.997
  19    8   21   C3  Ng+   C+    120.001
  21    9   39   C+  Ng+   HC    119.998
  21    9   40   C+  Ng+   HC    120.000
  39    9   40   HC  Ng+   HC    120.002
  21   10   41   C+  Ng+   HC    120.001
  21   10   42   C+  Ng+   HC    119.998
  41   10   42   HC  Ng+   HC    120.002
   6   11   12  Nam   C3   C3    108.001
   6   11   16  Nam   C3   C2    125.995
   6   11   22  Nam   C3   HC     62.999
  12   11   16   C3   C3   C2    126.004
  12   11   22   C3   C3   HC    171.000
  16   11   22   C2   C3   HC     62.996
  11   12   13   C3   C3   C3    108.000
  11   12   23   C3   C3   HC     84.000
  11   12   24   C3   C3   HC    167.999
  13   12   23   C3   C3   HC    167.999
  13   12   24   C3   C3   HC     84.001
  23   12   24   HC   C3   HC     83.999
  12   13   14   C3   C3   C2    108.000
  12   13   25   C3   C3   HC     84.001
  12   13   26   C3   C3   HC    168.001
  14   13   25   C2   C3   HC    167.999
  14   13   26   C2   C3   HC     83.999
  25   13   26   HC   C3   HC     84.001
   1   14    6   O2   C2  Nam    125.995
   1   14   13   O2   C2   C3    126.004
   6   14   13  Nam   C2   C3    108.001
  17   15   18   C3   C3   C3    120.001
  17   15   28   C3   C3   HC     80.004
  17   15   29   C3   C3   HC    160.002
  18   15   28   C3   C3   HC    159.996
  18   15   29   C3   C3   HC     79.997
  28   15   29   HC   C3   HC     79.999
   2   16    3   O3   C2   O2    120.005
   2   16   11   O3   C2   C3    119.992
   3   16   11   O2   C2   C3    120.004
  15   17   19   C3   C3   C3    120.001
  15   17   30   C3   C3   HC     80.004
  15   17   31   C3   C3   HC    159.993
  19   17   30   C3   C3   HC    159.996
  19   17   31   C3   C3   HC     80.006
  30   17   31   HC   C3   HC     79.990
   7   18   15   N3   C3   C3    120.001
   7   18   20   N3   C3   C2    119.999
   7   18   32   N3   C3   HC     59.999
  15   18   20   C3   C3   C2    120.001
  15   18   32   C3   C3   HC    179.974
  20   18   32   C2   C3   HC     59.999
   8   19   17  Ng+   C3   C3    120.001
   8   19   33  Ng+   C3   HC     79.995
   8   19   34  Ng+   C3   HC    160.002
  17   19   33   C3   C3   HC    160.004
  17   19   34   C3   C3   HC     79.997
  33   19   34   HC   C3   HC     80.007
   4   20    5   O3   C2   O2    119.998
   4   20   18   O3   C2   C3    120.001
   5   20   18   O2   C2   C3    120.001
   8   21    9  Ng+   C+  Ng+    119.998
   8   21   10  Ng+   C+  Ng+    120.001
   9   21   10  Ng+   C+  Ng+    120.001


TORSION ANGLES
  37    2   16    3      0.026
  37    2   16   11    179.974
  38    4   20    5      0.026
  38    4   20   18    179.974
  14    6   11   12      0.026
  14    6   11   16    179.974
  14    6   11   22    179.974
  27    6   11   12    179.974
  27    6   11   16      0.026
  27    6   11   22      0.026
  11    6   14    1    179.974
  11    6   14   13      0.026
  27    6   14    1      0.026
  27    6   14   13    179.974
  15   18    7   35      0.026
  15   18    7   36    179.974
  20   18    7   35    179.974
  20   18    7   36      0.026
  32   18    7   35    179.974
  32   18    7   36      0.026
  21    8   19   17    179.974
  21    8   19   33      0.026
  21    8   19   34      0.026
  19    8   21    9    179.974
  19    8   21   10      0.026
  39    9   21    8    179.974
  39    9   21   10      0.026
  40    9   21    8      0.026
  40    9   21   10    179.974
  41   10   21    8    179.974
  41   10   21    9      0.026
  42   10   21    8      0.026
  42   10   21    9    179.974
   6   11   12   13      0.026
   6   11   12   23    179.974
   6   11   12   24    179.974
  16   11   12   13    179.974
  16   11   12   23      0.026
  16   11   12   24      0.026
  22   11   12   13      0.026
  22   11   12   23    179.974
  22   11   12   24    179.974
   6   11   16    2    179.974
   6   11   16    3      0.026
  12   11   16    2      0.026
  12   11   16    3    179.974
  22   11   16    2    179.974
  22   11   16    3      0.026
  11   12   13   14      0.026
  11   12   13   25    179.974
  11   12   13   26    179.974
  23   12   13   14    179.974
  23   12   13   25      0.026
  23   12   13   26      0.026
  24   12   13   14    179.974
  24   12   13   25      0.026
  24   12   13   26      0.026
  12   13   14    1    179.974
  12   13   14    6      0.026
  25   13   14    1      0.026
  25   13   14    6    179.974
  26   13   14    1      0.026
  26   13   14    6    179.974
  18   15   17   19    179.974
  18   15   17   30      0.026
  18   15   17   31      0.026
  28   15   17   19      0.026
  28   15   17   30    179.974
  28   15   17   31    179.974
  29   15   17   19      0.026
  29   15   17   30    179.974
  29   15   17   31    179.974
  17   15   18    7      0.026
  17   15   18   20    179.974
  17   15   18   32    180.000
  28   15   18    7    179.974
  28   15   18   20      0.026
  28   15   18   32    180.000
  29   15   18    7    179.974
  29   15   18   20      0.026
  29   15   18   32    180.000
  15   17   19    8    179.974
  15   17   19   33      0.026
  15   17   19   34      0.026
  30   17   19    8      0.026
  30   17   19   33    179.974
  30   17   19   34    179.974
  31   17   19    8      0.026
  31   17   19   33    179.974
  31   17   19   34    179.974
   7   18   20    4    179.974
   7   18   20    5      0.026
  15   18   20    4      0.026
  15   18   20    5    179.974
  32   18   20    4    179.974
  32   18   20    5      0.026


CHIRAL ATOMS
  32   18   20    5      0.026
  32   18   20    5      0.026