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(2R)-2-amino-3-[[(2R)-2-amino-2-carboxy-ethyl]disulfanyl]propanoic acid
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxy-ethyl]disulfanyl]propanoic acid ID: AN-23569
CAS:56-89-3
Supplier:AN PharmaTech Co Ltd

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SMILES:S(SC[C@H](N)C(=O)O)C[C@H](N)C(=O)O	67678
FORMULA: C6H12N2O4S2
MASS: 240.3005
EXACT MASS: 240.0238489
INTERATOMIC DISTANCES

              S   1      S   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    1.0000     0.0000 
   O   3    3.0000     3.6056     0.0000 
   O   4    4.3589     3.4641     7.0000     0.0000 
   O   5    3.4641     4.3589     1.7321     7.8102     0.0000 
   O   6    3.6056     3.0000     6.5575     1.7320     7.0000     0.0000 
   N   7    2.0000     3.0000     2.6458     6.2450     2.0000     5.1962 
   N   8    3.0000     2.0000     5.1962     2.0000     6.2450     2.6458 
   C   9    1.7320     2.6457     1.7321     6.0828     1.7320     5.2915 
   C  10    2.6458     1.7321     5.2916     1.7320     6.0828     1.7320 
   C  11    1.7321     1.0001     4.5827     2.6457     5.1962     2.0000 
   C  12    1.0000     1.7320     2.0000     5.1962     2.6457     4.5826 
   C  13    3.4641     2.6458     6.2450     1.0000     6.9282     1.0000 
   C  14    2.6457     3.4641     1.0001     6.9282     1.0000     6.2450 
   H  15    2.2901     3.2380     1.8397     6.6486     1.2346     5.7745 
   H  16    3.2380     2.2901     5.7745     1.2346     6.6486     1.8396 
   H  17    1.0813     1.4156     2.1943     4.8211     3.1512     4.3998 
   H  18    1.5968     2.1829     1.4332     5.6149     2.4059     5.1245 
   H  19    1.4156     1.0813     4.3998     3.1512     4.8211     2.1943 
   H  20    2.1829     1.5968     5.1245     2.4059     5.6148     1.4332 
   H  21    1.7733     2.7431     3.1409     5.8142     2.6200     4.6695 
   H  22    2.6200     3.6200     2.8292     6.8428     1.7732     5.7415 
   H  23    3.6200     2.6200     5.7415     1.7733     6.8428     2.8292 
   H  24    2.7431     1.7732     4.6695     2.6200     5.8142     3.1408 
   H  25    3.6200     4.2100     0.6200     7.5792     1.8397     7.1725 
   H  26    4.8708     4.0130     7.5792     0.6200     8.3333     1.8397 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    5.0000     0.0000 
   C   9    1.0000     4.5826     0.0000 
   C  10    4.5826     1.0001     4.3589     0.0000 
   C  11    3.6056     1.7321     3.4641     1.0000     0.0000 
   C  12    1.7320     3.6055     1.0000     3.4641     2.6458     0.0000 
   C  13    5.2915     1.7321     5.1962     1.0000     1.7320     4.3589 
   C  14    1.7320     5.2915     1.0000     5.1962     4.3589     1.7320 
   H  15    0.8743     5.1927     0.6200     4.9340     4.0131     1.6200 
   H  16    5.1927     0.8744     4.9340     0.6200     1.6200     4.0131 
   H  17    2.3451     3.1102     1.5967     3.1022     2.4060     0.6200 
   H  18    2.0295     3.8982     1.0812     3.8918     3.1513     0.6200 
   H  19    3.1102     2.3451     3.1022     1.5967     0.6200     2.4059 
   H  20    3.8982     2.0295     3.8917     1.0812     0.6199     3.1512 
   H  21    0.6201     4.7206     1.4158     4.2029     3.2069     1.8397 
   H  22    0.6200     5.6200     1.4158     5.1927     4.2101     2.2901 
   H  23    5.6200     0.6200     5.1927     1.4158     2.2901     4.2100 
   H  24    4.7206     0.6200     4.2029     1.4158     1.8397     3.2069 
   H  25    3.1408     5.7415     2.2901     5.8809     5.1928     2.6200 
   H  26    6.7056     2.6200     6.6018     2.2900     3.1407     5.7415 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.0828     0.0000 
   H  15    5.7415     0.8743     0.0000 
   H  16    0.8743     5.7415     5.5189     0.0000 
   H  17    4.0507     2.1828     2.2128     3.6063     0.0000 
   H  18    4.8282     1.4155     1.6309     4.4027     0.7971     0.0000 
   H  19    2.1829     4.0507     3.6063     2.2128     2.3122     2.9753 
   H  20    1.4155     4.8281     4.4027     1.6309     2.9753     3.6918 
   H  21    4.8399     2.2901     1.4674     4.8212     2.3981     2.2860 
   H  22    5.8809     1.8396     1.0000     5.8050     2.9097     2.4959 
   H  23    1.8397     5.8808     5.8050     1.0001     3.6980     4.4781 
   H  24    2.2901     4.8399     4.8212     1.4674     2.6630     3.4290 
   H  25    6.8429     1.4158     2.2901     6.3493     2.7951     2.0484 
   H  26    1.4158     7.4716     7.1535     1.8396     5.3920     6.1817 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    2.6630     3.4289     0.0000 
   H  22    3.6980     4.4781     1.0739     0.0000 
   H  23    2.9097     2.4959     5.3371     6.2400     0.0000 
   H  24    2.3980     2.2859     4.5097     5.3371     1.0739     0.0000 
   H  25    5.0189     5.7400     3.6740     3.2380     6.2700     5.1962 
   H  26    3.5955     2.8161     6.2450     7.2920     2.3716     3.2400 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    8.1644     0.0000 



ATOMIC CHARGES
   S   1   -0.0909737611
   S   2   -0.0909737611
   O   3   -0.4795152727
   O   4   -0.4795152727
   O   5   -0.2492234824
   O   6   -0.2492234824
   N   7   -0.3177283772
   N   8   -0.3177283772
   C   9    0.1130605194
   C  10    0.1130605194
   C  11    0.0294916847
   C  12    0.0294916847
   C  13    0.3225521105
   C  14    0.3225521105
   H  15    0.0582447114
   H  16    0.0582447114
   H  17    0.0405152637
   H  18    0.0405152637
   H  19    0.0405152637
   H  20    0.0405152637
   H  21    0.1189788983
   H  22    0.1189788983
   H  23    0.1189788983
   H  24    0.1189788983
   H  25    0.2951035434
   H  26    0.2951035434


BOND ANGLES
   2    1   12   S3   S3   C3    120.001
   1    2   11   S3   S3   C3    119.998
  14    3   25   C2   O3   HO    120.000
  13    4   26   C2   O3   HO    120.002
   9    7   21   C3   N3   HC    120.002
   9    7   22   C3   N3   HC    120.001
  21    7   22   HC   N3   HC    119.997
  10    8   23   C3   N3   HC    119.998
  10    8   24   C3   N3   HC    120.000
  23    8   24   HC   N3   HC    120.002
   7    9   12   N3   C3   C3    120.001
   7    9   14   N3   C3   C2    119.999
   7    9   15   N3   C3   HC     59.999
  12    9   14   C3   C3   C2    120.001
  12    9   15   C3   C3   HC    179.974
  14    9   15   C2   C3   HC     59.999
   8   10   11   N3   C3   C3    119.998
   8   10   13   N3   C3   C2    120.001
   8   10   16   N3   C3   HC     60.002
  11   10   13   C3   C3   C2    120.001
  11   10   16   C3   C3   HC    179.974
  13   10   16   C2   C3   HC     59.999
   2   11   10   S3   C3   C3    119.998
   2   11   19   S3   C3   HC     79.998
   2   11   20   S3   C3   HC    160.007
  10   11   19   C3   C3   HC    160.004
  10   11   20   C3   C3   HC     79.995
  19   11   20   HC   C3   HC     80.009
   1   12    9   S3   C3   C3    120.001
   1   12   17   S3   C3   HC     80.004
   1   12   18   S3   C3   HC    160.002
   9   12   17   C3   C3   HC    159.996
   9   12   18   C3   C3   HC     79.997
  17   12   18   HC   C3   HC     79.999
   4   13    6   O3   C2   O2    120.001
   4   13   10   O3   C2   C3    120.001
   6   13   10   O2   C2   C3    119.999
   3   14    5   O3   C2   O2    119.998
   3   14    9   O3   C2   C3    120.001
   5   14    9   O2   C2   C3    120.001


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


CHIRAL ATOMS
  16   10   13    6    179.974
  16   10   13    6    179.974