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2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid ID: AN-41694
CAS:56-69-9
Supplier:AN PharmaTech Co Ltd

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SMILES:Oc1cc2c(CC(N)C(=O)O)c[nH]c2cc1	144
FORMULA: C11H12N2O3
MASS: 220.2246
EXACT MASS: 220.0847923
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    6.4788     0.0000 
   O   3    5.2051     1.7321     0.0000 
   N   4    3.9774     4.6945     4.5574     0.0000 
   N   5    5.5056     2.0001     2.6458     2.8139     0.0000 
   C   6    3.5497     3.4642     3.0000     1.6095     2.0000     0.0000 
   C   7    3.9283     2.6458     2.0000     2.5788     1.7320     1.0000 
   C   8    2.6458     4.3906     3.6729     1.6118     2.9905     0.9941 
   C   9    4.9282     1.7321     1.7321     3.0519     1.0000     1.7320 
   C  10    3.0000     5.0512     4.5610     0.9941     3.3730     1.6117 
   C  11    4.2473     3.7017     3.6729     0.9941     1.8351     0.9940 
   C  12    1.7321     4.8748     3.8192     2.5576     3.7754     1.8227 
   C  13    2.6458     6.0197     5.4048     1.8227     4.3729     2.5575 
   C  14    1.0001     5.8725     4.7954     2.9791     4.6903     2.6955 
   C  15    1.7321     6.3815     5.5053     2.6955     4.9430     2.9791 
   C  16    5.4880     1.0000     1.0001     4.0464     1.7320     2.6457 
   H  17    4.0734     2.4060     1.4332     3.1929     2.0295     1.5968 
   H  18    3.3489     3.1512     2.1943     2.6647     2.3451     1.0813 
   H  19    5.7781     1.0829     1.9294     3.6264     0.9341     2.5045 
   H  20    4.8521     3.4078     3.6664     1.4479     1.4314     1.4478 
   H  21    4.4380     5.1042     5.1042     0.6200     3.1514     2.2072 
   H  22    1.8397     4.6392     3.4172     3.0272     3.7907     1.9872 
   H  23    3.1408     6.4597     5.9473     1.9871     4.7176     3.0271 
   H  24    1.8397     6.9998     6.0948     3.2152     5.5552     3.5979 
   H  25    6.1177     1.7733     2.8292     3.3458     0.6200     2.6200 
   H  26    5.3217     2.6201     3.1408     2.2728     0.6200     1.7732 
   H  27    0.6200     7.0885     5.8250     4.3463     6.0612     4.0828 
   H  28    6.8712     0.6200     1.8397     5.2952     2.6201     4.0131 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7763     0.0000 
   C   9    1.0000     2.6707     0.0000 
   C  10    2.5818     1.0000     3.3250     0.0000 
   C  11    1.7763     1.6094     2.0845     1.6094     0.0000 
   C  12    2.2532     1.0000     3.2470     1.7320     2.5961     0.0000 
   C  13    3.4782     1.7320     4.2882     1.0000     2.5961     2.0000 
   C  14    3.2418     1.7320     4.2280     2.0000     3.2999     1.0000 
   C  15    3.7443     2.0000     4.6689     1.7320     3.2999     1.7320 
   C  16    1.7320     3.5071     1.0000     4.2572     3.0842     3.9112 
   H  17    0.6200     2.2458     1.0813     3.1295     2.3930     2.5120 
   H  18    0.6200     1.4887     1.5967     2.4293     2.0449     1.7284 
   H  19    1.8500     3.4765     0.8500     4.0447     2.6323     4.0941 
   H  20    1.9693     2.2072     1.9633     2.2072     0.6200     3.1773 
   H  21    3.1515     2.2101     3.5301     1.4479     1.4479     3.1226 
   H  22    2.1272     1.4158     3.1201     2.2901     2.8921     0.6200 
   H  23    3.9873     2.2901     4.7376     1.4158     2.8921     2.6200 
   H  24    4.3603     2.6200     5.2887     2.2901     3.8842     2.2901 
   H  25    2.2900     3.6102     1.4157     3.9653     2.3937     4.3895 
   H  26    1.8396     2.7136     1.4157     2.9359     1.3373     3.5959 
   H  27    4.5192     3.1408     5.5188     3.3533     4.7156     2.2901 
   H  28    3.1408     4.9097     2.2901     5.6143     4.3047     5.3232 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    1.0000     1.0000     0.0000 
   C  16    5.1909     4.9112     5.4720     0.0000 
   H  17    3.9761     3.5108     4.1323     1.4156     0.0000 
   H  18    3.2183     2.7283     3.3360     2.1828     0.7970     0.0000 
   H  19    5.0307     5.0705     5.4757     0.9340     1.8462     2.4418 
   H  20    3.1773     3.9139     3.9139     2.9387     2.5445     2.3802 
   H  21    2.0432     3.4393     3.0068     4.5301     3.7703     3.2744 
   H  22    2.6200     1.4158     2.2901     3.6485     2.2337     1.5254 
   H  23    0.6200     2.2901     1.4158     5.6728     4.5143     3.7772 
   H  24    1.4158     1.4158     0.6201     6.0859     4.7361     3.9391 
   H  25    4.9646     5.3096     5.5571     1.8396     2.4960     2.9097 
   H  26    3.9296     4.4444     4.5835     2.2900     2.2860     2.3980 
   H  27    2.8292     1.4158     1.8397     6.1001     4.6848     3.9500 
   H  28    6.5701     6.3231     6.8845     1.4158     2.8161     3.5955 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.3253     0.0000 
   H  21    4.0230     1.7221     0.0000 
   H  22    3.9669     3.4234     3.6199     0.0000 
   H  23    5.4389     3.4234     2.0175     3.2400     0.0000 
   H  24    6.0957     4.4924     3.4575     2.8059     1.6200     0.0000 
   H  25    0.9071     1.9128     3.6228     4.3845     5.2858     6.1676 
   H  26    1.5504     0.8418     2.5610     3.7117     4.2243     5.1830 
   H  27    6.3686     5.3297     4.7549     2.4522     3.2380     1.7320 
   H  28    1.7000     4.0252     5.7162     5.0362     7.0277     7.4995 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    1.0739     0.0000 
   H  27    6.6771     5.8459     0.0000 
   H  28    2.3716     3.2400     7.4872     0.0000 



ATOMIC CHARGES
   O   1   -0.5067483782
   O   2   -0.4795271371
   O   3   -0.2492426325
   N   4   -0.3603641216
   N   5   -0.3181404398
   C   6   -0.0202471933
   C   7   -0.0000640396
   C   8    0.0063281476
   C   9    0.1072973978
   C  10    0.0469574122
   C  11    0.0059716727
   C  12   -0.0107644051
   C  13   -0.0343452474
   C  14    0.1175581545
   C  15   -0.0182048083
   C  16    0.3220379552
   H  17    0.0334229606
   H  18    0.0334229606
   H  19    0.0577181123
   H  20    0.0809745350
   H  21    0.1653428582
   H  22    0.0660597520
   H  23    0.0639344477
   H  24    0.0654583033
   H  25    0.1189642181
   H  26    0.1189642181
   H  27    0.2921319680
   H  28    0.2951033289


BOND ANGLES
  14    1   27  Car   O3   HO    120.000
  16    2   28   C2   O3   HO    120.004
  10    4   11  Car  Nar  Car    108.092
  10    4   21  Car  Nar   HC    125.954
  11    4   21  Car  Nar   HC    125.953
   9    5   25   C3   N3   HC    119.995
   9    5   26   C3   N3   HC    120.002
  25    5   26   HC   N3   HC    120.003
   7    6    8   C3  Car  Car    125.951
   7    6   11   C3  Car  Car    125.947
   8    6   11  Car  Car  Car    108.101
   6    7    9  Car   C3   C3    120.001
   6    7   17  Car   C3   HC    159.995
   6    7   18  Car   C3   HC     80.002
   9    7   17   C3   C3   HC     80.004
   9    7   18   C3   C3   HC    159.996
  17    7   18   HC   C3   HC     79.992
   6    8   10  Car  Car  Car    107.850
   6    8   12  Car  Car  Car    132.149
  10    8   12  Car  Car  Car    120.001
   5    9    7   N3   C3   C3    119.999
   5    9   16   N3   C3   C2    119.999
   5    9   19   N3   C3   HC     60.003
   7    9   16   C3   C3   C2    120.001
   7    9   19   C3   C3   HC    179.974
  16    9   19   C2   C3   HC     59.996
   4   10    8  Nar  Car  Car    107.855
   4   10   13  Nar  Car  Car    132.144
   8   10   13  Car  Car  Car    120.001
   4   11    6  Nar  Car  Car    108.101
   4   11   20  Nar  Car   HC    125.948
   6   11   20  Car  Car   HC    125.951
   8   12   14  Car  Car  Car    119.999
   8   12   22  Car  Car   HC    120.001
  14   12   22  Car  Car   HC    120.001
  10   13   15  Car  Car  Car    119.999
  10   13   23  Car  Car   HC    120.001
  15   13   23  Car  Car   HC    120.001
   1   14   12   O3  Car  Car    120.001
   1   14   15   O3  Car  Car    119.998
  12   14   15  Car  Car  Car    120.001
  13   15   14  Car  Car  Car    120.001
  13   15   24  Car  Car   HC    120.002
  14   15   24  Car  Car   HC    119.997
   2   16    3   O3   C2   O2    119.994
   2   16    9   O3   C2   C3    120.007
   3   16    9   O2   C2   C3    119.999


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


CHIRAL ATOMS
  12   14   15   24    179.974