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2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid ID: AN-9724
CAS:56353-15-2
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)C(NC(=O)CCNC(=O)C)Cc1[nH]cnc1	91814
FORMULA: C11H16N4O4
MASS: 268.2691
EXACT MASS: 268.1171550
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.7321     2.6457     0.0000 
   O   4    4.3588     3.4641     6.0827     0.0000 
   N   5    2.0000     1.7320     2.6457     4.5825     0.0000 
   N   6    3.9959     4.5981     2.6081     7.9669     3.5129     0.0000 
   N   7    4.0000     3.0000     5.5677     1.7321     3.4641     6.9764 
   N   8    3.6928     4.5513     1.9713     8.0134     4.0554     1.6180 
   C   9    1.7321     2.0000     1.7320     5.2915     1.0000     2.6767 
   C  10    2.6458     2.9999     1.9999     6.2450     1.7320     1.7820 
   C  11    3.0001     3.6055     1.7320     7.0000     2.6458     1.0000 
   C  12    2.6457     1.7320     4.0000     3.0000     1.7320     5.2445 
   C  13    1.7320     1.0000     2.9999     3.6056     0.9999     4.3965 
   C  14    2.9999     2.0000     4.5825     2.0000     2.6457     6.1232 
   C  15    1.0001     1.7320     0.9999     5.1962     1.7320     2.9963 
   C  16    2.7495     3.5686     1.0943     7.0327     3.0883     1.6180 
   C  17    4.3397     5.0902     2.7111     8.5367     4.2636     1.0000 
   C  18    4.5825     3.6055     6.2449     1.0000     4.3588     7.8523 
   C  19    5.5677     4.5826     7.2111     1.7321     5.1961     8.7083 
   H  20    2.5045     2.5342     2.5044     5.5156     0.9340     2.6825 
   H  21    3.2658     3.5889     2.5068     6.7558     2.1829     1.4934 
   H  22    2.8114     2.9560     2.5068     5.9981     1.4156     2.2511 
   H  23    2.6200     2.2900     3.1407     4.8212     0.6200     3.5833 
   H  24    2.8113     2.0294     3.9398     3.5889     1.4155     4.8783 
   H  25    3.2657     2.3451     4.5875     2.9560     2.1829     5.6708 
   H  26    3.1670     2.1943     4.8384     1.4332     3.1512     6.5677 
   H  27    2.4267     1.4332     4.0630     2.1943     2.4059     5.7789 
   H  28    4.4238     4.9357     3.1557     8.2210     3.6765     0.6200 
   H  29    2.2438     3.1347     0.5179     6.5847     2.9448     2.2159 
   H  30    4.3433     3.3533     5.8193     2.2901     3.5191     7.0121 
   H  31    4.9522     5.7100     3.3023     9.1565     4.8591     1.4537 
   H  32    0.6199     1.4157     1.8397     4.4726     2.6199     4.3262 
   H  33    5.5055     4.5067     7.0877     2.1115     4.9156     8.4214 
   H  34    6.1810     5.1928     7.8144     2.2902     5.7415     9.2536 
   H  35    5.6972     4.7391     7.3846     1.5201     5.5323     9.0287 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    7.3449     0.0000 
   C   9    4.3589     3.0608     0.0000 
   C  10    5.1961     2.5876     0.9999     0.0000 
   C  11    6.0828     1.6180     1.7320     1.0000     0.0000 
   C  12    1.7320     5.6742     2.6458     3.4641     4.3589     0.0000 
   C  13    2.6458     4.7031     1.7320     2.6457     3.4641     1.0000 
   C  14    1.0000     6.3929     3.4641     4.3588     5.1961     0.9999 
   C  15    4.5826     2.8220     1.0000     1.7320     2.0000     3.0000 
   C  16    6.3452     1.0000     2.0885     1.7820     0.9999     4.6797 
   C  17    7.6905     0.9999     3.3317     2.5876     1.6180     5.9717 
   C  18    0.9999     8.1006     5.1961     6.0827     6.9282     2.6457 
   C  19    1.7320     9.0387     6.0828     6.9282     7.8103     3.4641 
   H  20    4.3442     3.4836     0.8500     0.9341     1.9294     2.6215 
   H  21    5.6148     2.6728     1.5968     0.6201     1.0813     3.8918 
   H  22    4.8211     3.2017     1.0813     0.6201     1.5969     3.1021 
   H  23    3.5192     4.3522     1.4158     1.8397     2.8292     1.8397 
   H  24    2.1829     5.4666     2.4059     3.1021     4.0507     0.6200 
   H  25    1.4155     6.2059     3.1513     3.8917     4.8282     0.6200 
   H  26    1.0812     6.7169     3.8917     4.8281     5.6148     1.5967 
   H  27    1.5967     5.9252     3.1022     4.0507     4.8211     1.0812 
   H  28    7.1232     2.2159     2.9537     1.9763     1.4537     5.3971 
   H  29    6.0170     1.4537     1.9696     1.9762     1.4537     4.4089 
   H  30    0.6200     7.5129     4.4727     5.2330     6.1648     1.8397 
   H  31    8.2975     1.4537     3.9407     3.1610     2.2160     6.5749 
   H  32    4.3433     3.7935     2.2900     3.1407     3.3533     3.1407 
   H  33    1.5200     8.8548     5.8449     6.6399     7.5558     3.1995 
   H  34    2.2901     9.6266     6.6487     7.4716     8.3705     4.0131 
   H  35    2.1115     9.2606     6.3723     7.2581     8.1044     3.8121 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    2.0000     3.6055     0.0000 
   C  16    3.7046     5.3932     1.8366     0.0000 
   C  17    5.0579     6.7871     3.3805     1.6180     0.0000 
   C  18    3.4641     1.7320     5.2915     7.1027     8.5175     0.0000 
   C  19    4.3589     2.6458     6.2450     8.0389     9.4141     1.0000 
   H  20    1.9293     3.5668     1.8499     2.6029     3.5207     5.2651 
   H  21    3.1512     4.8281     2.3451     2.0509     2.4337     6.5338 
   H  22    2.4059     4.0506     2.0295     2.3986     3.1348     5.7469 
   H  23    1.4158     2.8292     2.2901     3.4315     4.4272     4.4726 
   H  24    1.0812     1.5967     2.9560     4.4910     5.6680     3.1512 
   H  25    1.5968     1.0812     3.5889     5.2191     6.4462     2.4058 
   H  26    2.1829     0.6200     3.8982     5.7228     7.1787     1.4155 
   H  27    1.4156     0.6199     3.1103     4.9297     6.3818     2.1828 
   H  28    4.6190     6.3203     3.4279     2.2159     1.4537     8.0348 
   H  29    3.4125     5.0410     1.4355     0.6200     2.2159     6.7214 
   H  30    2.8292     1.4158     4.8213     6.5192     7.7823     1.4158 
   H  31    5.6699     7.4004     3.9982     2.2160     0.6200     9.1315 
   H  32    2.2900     3.3532     1.4158     2.9276     4.5453     4.8212 
   H  33    4.1517     2.5121     6.1022     7.8560     9.1703     1.1766 
   H  34    4.9341     3.2380     6.8429     8.6266     9.9799     1.6201 
   H  35    4.6403     2.9084     6.4446     8.2645     9.6915     1.1767 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    6.0722     0.0000 
   H  21    7.3421     1.2708     0.0000 
   H  22    6.5469     0.4839     0.7971     0.0000 
   H  23    5.2330     0.9071     2.1355     1.3414     0.0000 
   H  24    3.8917     2.2030     3.4641     2.6670     1.3414     0.0000 
   H  25    3.1021     2.9992     4.2612     3.4641     2.1356     0.7971 
   H  26    2.4059     4.0835     5.3282     4.5664     3.3946     2.2063 
   H  27    3.1512     3.3396     4.5665     3.8190     2.7170     1.6888 
   H  28    8.8516     2.7794     1.5104     2.3074     3.6421     4.9742 
   H  29    7.6792     2.6453     2.3869     2.5516     3.3799     4.2975 
   H  30    1.8397     4.3385     5.5966     4.7998     3.4641     2.1355 
   H  31   10.0233     4.0883     2.9438     3.6814     4.9952     6.2563 
   H  32    5.8193     3.0936     3.7574     3.3700     3.2400     3.3699 
   H  33    0.6200     5.7552     7.0170     6.2200     4.8869     3.5532 
   H  34    0.6200     6.5992     7.8655     7.0685     5.7415     4.4027 
   H  35    0.6200     6.4336     7.7035     6.9141     5.6264     4.2936 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.6888     0.0000 
   H  27    1.4515     0.7970     0.0000 
   H  28    5.7713     6.8019     6.0267     0.0000 
   H  29    4.9803     5.3212     4.5387     2.7973     0.0000 
   H  30    1.3413     1.6621     2.0354     7.1054     6.2415     0.0000 
   H  31    7.0393     7.7966     6.9999     1.7289     2.7973     8.3779 
   H  32    3.7574     3.4184     2.7467     4.8032     2.3519     4.7431 
   H  33    2.7562     2.4199     3.0827     8.5267     7.5361     1.4245 
   H  34    3.6063     3.0232     3.7599     9.3759     8.2781     2.2901 
   H  35    3.5240     2.5475     3.3355     9.2068     7.8687     2.3471 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    5.1412     0.0000 
   H  33    9.7716     5.8172     0.0000 
   H  34   10.5859     6.4384     0.8768     0.0000 
   H  35   10.3062     5.8870     1.2400     0.8769     0.0000 



ATOMIC CHARGES
   O   1   -0.4793194517
   O   2   -0.2757446267
   O   3   -0.2489018128
   O   4   -0.2761216468
   N   5   -0.3020244894
   N   6   -0.3481281368
   N   7   -0.3150729478
   N   8   -0.2439864150
   C   9    0.1256034955
   C  10    0.0178461373
   C  11    0.0376150055
   C  12    0.0395017181
   C  13    0.2151534324
   C  14    0.0198299444
   C  15    0.3256329767
   C  16    0.0484662144
   C  17    0.0935050828
   C  18    0.2099345880
   C  19    0.0121476782
   H  20    0.0618048249
   H  21    0.0351436935
   H  22    0.0351436935
   H  23    0.1495180900
   H  24    0.0373637943
   H  25    0.0373637943
   H  26    0.0466510240
   H  27    0.0466510240
   H  28    0.1664842615
   H  29    0.0847559474
   H  30    0.1486792968
   H  31    0.1026517066
   H  32    0.2951131108
   H  33    0.0322463307
   H  34    0.0322463307
   H  35    0.0322463307


BOND ANGLES
  15    1   32   C2   O3   HO    120.000
   9    5   13   C3  Nam   C2    120.001
   9    5   23   C3  Nam   HC    119.997
  13    5   23   C2  Nam   HC    120.002
  11    6   17  Car  Nar  Car    107.997
  11    6   28  Car  Nar   HC    126.001
  17    6   28  Car  Nar   HC    126.001
  14    7   18   C3  Nam   C2    120.001
  14    7   30   C3  Nam   HC    119.997
  18    7   30   C2  Nam   HC    120.002
  16    8   17  Car  Nar  Car    108.000
   5    9   10  Nam   C3   C3    120.001
   5    9   15  Nam   C3   C2    119.998
   5    9   20  Nam   C3   HC     59.996
  10    9   15   C3   C3   C2    120.001
  10    9   20   C3   C3   HC     60.005
  15    9   20   C2   C3   HC    179.974
   9   10   11   C3   C3  Car    120.001
   9   10   21   C3   C3   HC    160.000
   9   10   22   C3   C3   HC     80.005
  11   10   21  Car   C3   HC     79.999
  11   10   22  Car   C3   HC    159.994
  21   10   22   HC   C3   HC     79.994
   6   11   10  Nar  Car   C3    126.000
   6   11   16  Nar  Car  Car    108.001
  10   11   16   C3  Car  Car    125.998
  13   12   14   C2   C3   C3    120.001
  13   12   24   C2   C3   HC     79.995
  13   12   25   C2   C3   HC    160.001
  14   12   24   C3   C3   HC    160.004
  14   12   25   C3   C3   HC     79.998
  24   12   25   HC   C3   HC     80.006
   2   13    5   O2   C2  Nam    120.001
   2   13   12   O2   C2   C3    119.998
   5   13   12  Nam   C2   C3    120.001
   7   14   12  Nam   C3   C3    120.001
   7   14   26  Nam   C3   HC     79.995
   7   14   27  Nam   C3   HC    159.995
  12   14   26   C3   C3   HC    160.004
  12   14   27   C3   C3   HC     80.003
  26   14   27   HC   C3   HC     80.000
   1   15    3   O3   C2   O2    119.999
   1   15    9   O3   C2   C3    120.001
   3   15    9   O2   C2   C3    120.000
   8   16   11  Nar  Car  Car    108.000
   8   16   29  Nar  Car   HC    125.997
  11   16   29  Car  Car   HC    126.002
   6   17    8  Nar  Car  Nar    108.001
   6   17   31  Nar  Car   HC    125.999
   8   17   31  Nar  Car   HC    126.000
   4   18    7   O2   C2  Nam    120.002
   4   18   19   O2   C2   C3    119.997
   7   18   19  Nam   C2   C3    120.001
  18   19   33   C2   C3   HC     89.996
  18   19   34   C2   C3   HC    179.974
  18   19   35   C2   C3   HC     90.001
  33   19   34   HC   C3   HC     90.003
  33   19   35   HC   C3   HC    179.974
  34   19   35   HC   C3   HC     90.000


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


CHIRAL ATOMS
   7   18   19   35    179.974