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2-amino-3-benzyloxycarbonylsulfanyl-propanoic acid
2-amino-3-benzyloxycarbonylsulfanyl-propanoic acid ID: AN-49567
CAS:1625-72-5
Supplier:AN PharmaTech Co Ltd

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SMILES:S(CC(N)C(=O)O)C(=O)OCc1ccccc1	259008
FORMULA: C11H13NO4S
MASS: 255.2902
EXACT MASS: 255.0565289
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.7321     0.0000 
   O   3    3.4641     5.1962     0.0000 
   O   4    3.0000     4.5826     1.7320     0.0000 
   O   5    1.7321     1.7320     4.5826     3.4641     0.0000 
   N   6    2.0000     3.6056     2.0000     2.6457     3.6055     0.0000 
   C   7    1.7320     3.4641     1.7320     1.7320     3.0000     1.0000 
   C   8    1.0000     2.6458     2.6457     2.0000     2.0000     1.7320 
   C   9    3.4641     1.7320     6.9282     6.2450     3.0000     5.2915 
   C  10    2.6458     1.0000     6.0828     5.2915     2.0000     4.5826 
   C  11    2.6457     4.3589     1.0000     1.0000     3.6056     1.7320 
   C  12    4.3589     2.6457     7.8102     7.0000     3.6055     6.2450 
   C  13    3.6056     2.0000     7.0000     6.5574     3.6055     5.1962 
   C  14    5.1962     3.4641     8.6602     7.9373     4.5826     7.0000 
   C  15    4.5826     3.0000     7.9373     7.5498     4.5826     6.0828 
   C  16    1.0001     1.0000     4.3589     3.6056     1.0000     3.0000 
   C  17    5.2915     3.6055     8.7178     8.1854     5.0000     6.9282 
   H  18    1.0828     2.7609     2.5045     2.5045     2.6782     0.9341 
   H  19    1.5967     3.1512     2.4059     1.4332     2.1943     2.0295 
   H  20    1.0812     2.4059     3.1512     2.1944     1.4332     2.3451 
   H  21    2.4059     1.0812     5.7469     4.8263     1.4332     4.3997 
   H  22    3.1513     1.5968     6.5339     5.6193     2.1944     5.1245 
   H  23    4.4726     2.8291     7.8742     6.9386     3.4849     6.4221 
   H  24    3.2069     1.7733     6.5241     6.1987     3.4849     4.6695 
   H  25    2.6200     4.2101     1.7733     2.8292     4.2101     0.6201 
   H  26    1.7732     3.2069     2.6200     3.1407     3.4849     0.6200 
   H  27    5.7415     4.0130     9.2024     8.4157     5.0104     7.5792 
   H  28    4.8212     3.3533     8.0774     7.8169     5.0104     6.1648 
   H  29    5.8809     4.2100     9.2900     8.7923     5.6200     7.4716 
   H  30    4.0130     5.7415     0.6200     1.8396     5.0104     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    5.1962     4.3589     0.0000 
   C  10    4.3589     3.4641     1.0000     0.0000 
   C  11    1.0000     1.7320     6.0828     5.1962     0.0000 
   C  12    6.0828     5.1962     1.0000     1.7320     6.9282     0.0000 
   C  13    5.2915     4.5826     1.0000     1.7320     6.2450     1.7320 
   C  14    6.9282     6.0828     1.7320     2.6457     7.8102     1.0000 
   C  15    6.2450     5.5678     1.7320     2.6457     7.2111     2.0000 
   C  16    2.6458     1.7321     2.6457     1.7320     3.4641     3.4641 
   C  17    7.0000     6.2450     2.0000     3.0000     7.9373     1.7320 
   H  18    0.8500     0.9341     4.4802     3.7111     1.8500     5.4058 
   H  19    1.0813     0.6200     4.8281     3.8917     1.4156     5.6148 
   H  20    1.5968     0.6200     4.0506     3.1021     2.1829     4.8210 
   H  21    4.0507     3.1022     1.5967     0.6200     4.8211     2.1829 
   H  22    4.8282     3.8918     1.0812     0.6200     5.6149     1.4155 
   H  23    6.1647     5.2330     1.4157     1.8396     6.9559     0.6200 
   H  24    4.8399     4.2029     1.4158     1.8397     5.8142     2.2901 
   H  25    1.4158     2.2901     5.8809     5.1928     1.8397     6.8429 
   H  26    1.4158     1.8396     4.8399     4.2029     2.2901     5.8141 
   H  27    7.4716     6.6018     2.2900     3.1407     8.3333     1.4158 
   H  28    6.4222     5.8193     2.2901     3.1408     7.4070     2.6200 
   H  29    7.5792     6.8428     2.6200     3.6200     8.5255     2.2901 
   H  30    2.2901     3.1407     7.4716     6.6018     1.4158     8.3333 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.0000     1.7320     0.0000 
   C  16    3.0000     4.3589     4.0000     0.0000 
   C  17    1.7320     1.0000     1.0000     4.5826     0.0000 
   H  18    4.4970     6.2066     5.4335     2.0791     6.2187     0.0000 
   H  19    5.1245     6.5338     6.1177     2.1829     6.7558     1.4255 
   H  20    4.3997     5.7469     5.3983     1.4155     5.9981     1.4963 
   H  21    2.3451     3.1512     3.2657     1.4155     3.5889     3.4887 
   H  22    2.0295     2.4059     2.8113     2.1829     2.9561     4.2309 
   H  23    2.2900     1.4158     2.6199     3.5191     2.2900     5.5456 
   H  24    0.6201     2.6200     1.4158     2.7431     2.2901     4.0217 
   H  25    5.7415     7.5792     6.6019     3.6201     7.4716     1.5505 
   H  26    4.6695     6.5241     5.5285     2.7431     6.3988     0.9071 
   H  27    2.6199     0.6200     2.2900     4.8707     1.4157     6.7690 
   H  28    1.4158     2.2901     0.6201     4.3433     1.4158     5.5893 
   H  29    2.2901     1.4158     1.4158     5.1927     0.6200     6.7870 
   H  30    7.5792     9.2024     8.5255     4.8708     9.2900     3.0937 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    3.4641     2.6670     0.0000 
   H  22    4.2612     3.4641     0.7971     0.0000 
   H  23    5.5965     4.7998     2.1355     1.3413     0.0000 
   H  24    4.7740     4.0920     2.3980     2.2860     2.8059     0.0000 
   H  25    2.4960     2.9097     5.0189     5.7401     7.0323     5.1962 
   H  26    2.2860     2.3980     4.0920     4.7741     6.0359     4.1223 
   H  27    7.0291     6.2361     3.5955     2.8161     1.6200     3.2400 
   H  28    6.3937     5.7092     3.7574     3.3700     3.2400     1.6200 
   H  29    7.3612     6.6082     4.2079     3.5650     2.8059     2.8059 
   H  30    2.8161     3.5956     6.2361     7.0292     8.3704     7.1151 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.0739     0.0000 
   H  27    8.1644     7.1150     0.0000 
   H  28    6.6486     5.5843     2.8059     0.0000 
   H  29    8.0021     6.9282     1.6199     1.6200     0.0000 
   H  30    2.3716     3.2400     9.7341     8.6783     9.8680     0.0000 




ATOMIC CHARGES
   S   1   -0.0420737174
   O   2   -0.4519590581
   O   3   -0.4795154112
   O   4   -0.2492237044
   O   5   -0.2373595911
   N   6   -0.3177393206
   C   7    0.1127966368
   C   8    0.0298018304
   C   9   -0.0102788862
   C  10    0.1183446535
   C  11    0.3225384687
   C  12   -0.0553575956
   C  13   -0.0553575956
   C  14   -0.0613951767
   C  15   -0.0613951767
   C  16    0.3688316795
   C  17   -0.0617390150
   H  18    0.0582313007
   H  19    0.0402226653
   H  20    0.0402226653
   H  21    0.0748888102
   H  22    0.0748888102
   H  23    0.0621359036
   H  24    0.0621359036
   H  25    0.1189787290
   H  26    0.1189787290
   H  27    0.0617677771
   H  28    0.0617677771
   H  29    0.0617583660
   H  30    0.2951035425


BOND ANGLES
   8    1   16   C3   S3   C2    119.998
  10    2   16   C3   O3   C2    120.001
  11    3   30   C2   O3   HO    120.001
   7    6   25   C3   N3   HC    120.002
   7    6   26   C3   N3   HC    120.001
  25    6   26   HC   N3   HC    119.997
   6    7    8   N3   C3   C3    119.999
   6    7   11   N3   C3   C2    120.001
   6    7   18   N3   C3   HC     59.999
   8    7   11   C3   C3   C2    120.001
   8    7   18   C3   C3   HC     59.999
  11    7   18   C2   C3   HC    179.974
   1    8    7   S3   C3   C3    120.001
   1    8   19   S3   C3   HC    159.996
   1    8   20   S3   C3   HC     79.997
   7    8   19   C3   C3   HC     80.004
   7    8   20   C3   C3   HC    160.002
  19    8   20   HC   C3   HC     79.999
  10    9   12   C3  Car  Car    120.001
  10    9   13   C3  Car  Car    120.001
  12    9   13  Car  Car  Car    119.999
   2   10    9   O3   C3  Car    120.001
   2   10   21   O3   C3   HC     79.995
   2   10   22   O3   C3   HC    160.002
   9   10   21  Car   C3   HC    160.004
   9   10   22  Car   C3   HC     79.997
  21   10   22   HC   C3   HC     80.007
   3   11    4   O3   C2   O2    119.999
   3   11    7   O3   C2   C3    120.001
   4   11    7   O2   C2   C3    120.001
   9   12   14  Car  Car  Car    120.001
   9   12   23  Car  Car   HC    119.998
  14   12   23  Car  Car   HC    120.002
   9   13   15  Car  Car  Car    120.001
   9   13   24  Car  Car   HC    120.002
  15   13   24  Car  Car   HC    119.997
  12   14   17  Car  Car  Car    120.001
  12   14   27  Car  Car   HC    120.002
  17   14   27  Car  Car   HC    119.998
  13   15   17  Car  Car  Car    120.001
  13   15   28  Car  Car   HC    119.997
  17   15   28  Car  Car   HC    120.002
   1   16    2   S3   C2   O3    119.998
   1   16    5   S3   C2   O2    120.001
   2   16    5   O3   C2   O2    120.001
  14   17   15  Car  Car  Car    119.999
  14   17   29  Car  Car   HC    120.001
  15   17   29  Car  Car   HC    120.001


TORSION ANGLES
  16    1    8    7    179.974
  16    1    8   19      0.026
  16    1    8   20      0.026
   8    1   16    2    179.974
   8    1   16    5      0.026
  16    2   10    9    179.974
  16    2   10   21      0.026
  16    2   10   22      0.026
  10    2   16    1    179.974
  10    2   16    5      0.026
  30    3   11    4      0.026
  30    3   11    7    179.974
  25    6    7    8    179.974
  25    6    7   11      0.026
  25    6    7   18    179.974
  26    6    7    8      0.026
  26    6    7   11    179.974
  26    6    7   18      0.026
   6    7    8    1      0.026
   6    7    8   19    179.974
   6    7    8   20    179.974
  11    7    8    1    179.974
  11    7    8   19      0.026
  11    7    8   20      0.026
  18    7    8    1      0.026
  18    7    8   19    179.974
  18    7    8   20    179.974
   6    7   11    3      0.026
   6    7   11    4    179.974
   8    7   11    3    179.974
   8    7   11    4      0.026
  18    7   11    3    180.000
  18    7   11    4    180.000
  12    9   10    2    179.974
  12    9   10   21      0.026
  12    9   10   22      0.026
  13    9   10    2      0.026
  13    9   10   21    179.974
  13    9   10   22    179.974
  10    9   12   14    179.974
  10    9   12   23      0.026
  13    9   12   14      0.026
  13    9   12   23    179.974
  10    9   13   15    179.974
  10    9   13   24      0.026
  12    9   13   15      0.026
  12    9   13   24    179.974
   9   12   14   17      0.026
   9   12   14   27    179.974
  23   12   14   17    179.974
  23   12   14   27      0.026
   9   13   15   17      0.026
   9   13   15   28    179.974
  24   13   15   17    179.974
  24   13   15   28      0.026
  12   14   17   15      0.026
  12   14   17   29    179.974
  27   14   17   15    179.974
  27   14   17   29      0.026
  13   15   17   14      0.026
  13   15   17   29    179.974
  28   15   17   14    179.974
  28   15   17   29      0.026


CHIRAL ATOMS
  28   15   17   29      0.026