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(3R)-3-amino-4-(3-chlorophenyl)butanoic acid
(3R)-3-amino-4-(3-chlorophenyl)butanoic acid ID: AN-27389
CAS:785038-49-5
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1cc(C[C@@H](N)CC(=O)O)ccc1	5706682
FORMULA: C10H12ClNO2
MASS: 213.6608
EXACT MASS: 213.0556563
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    6.9282     0.0000 
   O   3    6.2450     1.7320     0.0000 
   N   4    4.5826     3.0000     1.7320     0.0000 
   C   5    4.3589     2.6457     2.0000     1.0000     0.0000 
   C   6    3.4641     3.4641     3.0000     1.7321     1.0001     0.0000 
   C   7    5.1962     1.7320     1.7320     1.7320     1.0000     1.7321 
   C   8    2.6457     4.3589     3.6056     2.0000     1.7321     1.0000 
   C   9    1.7320     5.1962     4.5826     3.0000     2.6458     1.7320 
   C  10    3.0000     4.5826     3.4641     1.7320     2.0000     1.7321 
   C  11    6.0828     1.0000     1.0000     2.0000     1.7320     2.6458 
   C  12    1.0000     6.0828     5.2915     3.6056     3.4641     2.6457 
   C  13    2.6458     5.5678     4.3589     2.6457     3.0000     2.6458 
   C  14    1.7320     6.2450     5.1962     3.4641     3.6056     3.0000 
   H  15    3.8787     3.2380     2.3715     0.8743     0.6200     0.8744 
   H  16    3.8917     3.1022     2.9561     2.0295     1.0813     0.6200 
   H  17    3.1021     3.8917     3.5888     2.3451     1.5968     0.6199 
   H  18    5.6148     1.4156     2.0295     2.3451     1.5967     2.1829 
   H  19    4.8210     2.1829     2.3451     2.0295     1.0812     1.4155 
   H  20    5.1927     2.7431     1.2347     0.6200     1.4157     2.2901 
   H  21    4.2029     3.6200     2.2901     0.6200     1.4158     1.8397 
   H  22    1.8397     5.2330     4.8212     3.3533     2.8292     1.8396 
   H  23    3.6200     4.2029     2.9435     1.2347     1.7732     1.8397 
   H  24    3.1408     5.8193     4.4726     2.8292     3.3533     3.1408 
   H  25    1.8396     6.8428     5.7415     4.0131     4.2101     3.6200 
   H  26    7.4716     0.6200     1.8397     3.3533     3.1407     4.0130 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    3.4641     1.0000     0.0000 
   C  10    3.0000     1.0001     1.7321     0.0000 
   C  11    1.0000     3.4641     4.3589     3.6055     0.0000 
   C  12    4.3589     1.7320     1.0000     2.0000     5.1962     0.0000 
   C  13    4.0000     1.7321     2.0000     1.0000     4.5826     1.7321 
   C  14    4.5826     2.0000     1.7320     1.7321     5.2915     1.0000 
   H  15    1.6200     1.2347     2.2146     1.3800     2.2901     2.9436 
   H  16    1.4156     1.5967     2.1829     2.3451     2.4059     3.1512 
   H  17    2.1829     1.0812     1.4155     2.0295     3.1512     2.4059 
   H  18    0.6200     3.1512     3.8917     3.5889     1.0813     4.8281 
   H  19    0.6200     2.4059     3.1021     2.9561     1.5968     4.0506 
   H  20    1.8396     2.6200     3.6200     2.2900     1.7732     4.2100 
   H  21    2.2901     1.7733     2.7431     1.2346     2.6200     3.2069 
   H  22    3.5192     1.4157     0.6200     2.2901     4.4726     1.4158 
   H  23    2.7431     1.4158     2.2901     0.6200     3.2069     2.6200 
   H  24    4.3433     2.2901     2.6200     1.4158     4.8212     2.2901 
   H  25    5.1927     2.6200     2.2901     2.2901     5.8809     1.4158 
   H  26    2.2900     4.8708     5.7415     5.0104     1.4158     6.6018 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   H  15    2.3800     3.0074     0.0000 
   H  16    3.2657     3.5889     1.2868     0.0000 
   H  17    2.8113     2.9560     1.4767     0.7971     0.0000 
   H  18    4.5875     5.1245     2.2128     1.7320     2.5291     0.0000 
   H  19    3.9399     4.3997     1.6309     0.9350     1.7320     0.7971 
   H  20    3.1407     4.0130     1.4673     2.4959     2.9096     2.3980 
   H  21    2.0699     2.9436     1.0000     2.2860     2.3980     2.9097 
   H  22    2.6200     2.2900     2.5086     2.1355     1.3414     3.8653 
   H  23    1.4158     2.2901     1.1971     2.3980     2.2859     3.3572 
   H  24    0.6200     1.4158     2.7431     3.7574     3.3700     4.9496 
   H  25    1.4158     0.6200     3.6056     4.2079     3.5650     5.7400 
   H  26    5.9770     6.7056     3.7058     3.6870     4.4690     2.0285 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.2859     0.0000 
   H  21    2.4959     1.0739     0.0000 
   H  22    3.0690     3.9665     3.1864     0.0000 
   H  23    2.8258     1.7320     0.6582     2.8059     0.0000 
   H  24    4.3562     3.2380     2.2146     3.2400     1.6200     0.0000 
   H  25    5.0188     4.5380     3.4641     2.8059     2.8059     1.6200 
   H  26    2.7806     3.0000     3.9665     5.8080     4.5826     6.1810 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    7.2920     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0835327543
   O   2   -0.4805744397
   O   3   -0.2509633313
   N   4   -0.3264504931
   C   5    0.0188848966
   C   6   -0.0118654386
   C   7    0.0602133923
   C   8   -0.0445088027
   C   9   -0.0401554871
   C  10   -0.0584367876
   C  11    0.3061966361
   C  12    0.0412339497
   C  13   -0.0601234434
   C  14   -0.0433711370
   H  15    0.0466516486
   H  16    0.0328316392
   H  17    0.0328316392
   H  18    0.0392863308
   H  19    0.0392863308
   H  20    0.1184938922
   H  21    0.1184938922
   H  22    0.0634790831
   H  23    0.0620304708
   H  24    0.0618096471
   H  25    0.0632068523
   H  26    0.2950518140


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


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


CHIRAL ATOMS
  24   13   14   25      0.026