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gamma-Benzyl L-glutamate
gamma-Benzyl L-glutamate ID: API-44501
CAS:1676-73-9
Supplier:APIchem

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SMILES:O(C(=O)CCC(N)C(=O)O)Cc1ccccc1	ChemMol.com
FORMULA: C12H15NO4
MASS: 237.2518
EXACT MASS: 237.1001080
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.1962     0.0000 
   O   3    1.7320     4.5826     0.0000 
   O   4    4.5826     1.7320     3.4641     0.0000 
   N   5    3.6056     2.0000     3.6055     2.6457     0.0000 
   C   6    2.6458     2.6457     2.0000     2.0000     1.7320     0.0000 
   C   7    3.4641     1.7320     3.0000     1.7320     1.0000     1.0000 
   C   8    1.7321     3.4641     1.7321     3.0000     2.0000     1.0000 
   C   9    1.0000     4.3589     1.0000     3.6056     3.0000     1.7321 
   C  10    4.3589     1.0000     3.6056     1.0000     1.7320     1.7320 
   C  11    1.0000     6.0828     2.0000     5.2915     4.5826     3.4641 
   C  12    1.7320     6.9282     3.0000     6.2450     5.2915     4.3589 
   C  13    2.6457     7.8102     3.6055     7.0000     6.2450     5.1962 
   C  14    2.0000     7.0000     3.6055     6.5574     5.1962     4.5826 
   C  15    3.4641     8.6602     4.5826     7.9373     7.0000     6.0828 
   C  16    3.0000     7.9373     4.5826     7.5498     6.0828     5.5678 
   C  17    3.6055     8.7178     5.0000     8.1854     6.9282     6.2450 
   H  18    3.1512     2.4059     2.1943     1.4332     2.0295     0.6200 
   H  19    2.4059     3.1512     1.4332     2.1944     2.3451     0.6200 
   H  20    2.9436     2.2901     2.7431     2.2901     0.8743     0.8743 
   H  21    1.4156     3.8917     2.0295     3.5889     2.1943     1.5967 
   H  22    2.1830     3.1021     2.3452     2.9561     1.4331     1.0812 
   H  23    1.0812     5.7469     1.4332     4.8263     4.3997     3.1022 
   H  24    1.5968     6.5339     2.1944     5.6193     5.1245     3.8918 
   H  25    4.2101     1.7733     4.2101     2.8292     0.6201     2.2901 
   H  26    3.2069     2.6200     3.4849     3.1407     0.6200     1.8396 
   H  27    2.8291     7.8742     3.4849     6.9386     6.4221     5.2330 
   H  28    1.7733     6.5241     3.4849     6.1987     4.6695     4.2029 
   H  29    4.0130     9.2024     5.0104     8.4157     7.5792     6.6018 
   H  30    3.3533     8.0774     5.0104     7.8169     6.1648     5.8193 
   H  31    4.2100     9.2900     5.6200     8.7923     7.4716     6.8428 
   H  32    5.7415     0.6200     5.0104     1.8396     2.6200     3.1407 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.6458     1.0001     0.0000 
   C  10    1.0000     2.6457     3.4641     0.0000 
   C  11    4.3589     2.6458     1.7320     5.1962     0.0000 
   C  12    5.1962     3.4641     2.6457     6.0828     1.0000     0.0000 
   C  13    6.0828     4.3589     3.4641     6.9282     1.7320     1.0000 
   C  14    5.2915     3.6056     3.0000     6.2450     1.7320     1.0000 
   C  15    6.9282     5.1962     4.3589     7.8102     2.6457     1.7320 
   C  16    6.2450     4.5826     4.0000     7.2111     2.6457     1.7320 
   C  17    7.0000     5.2915     4.5826     7.9373     3.0000     2.0000 
   H  18    1.0813     1.5967     2.1829     1.4156     3.8917     4.8281 
   H  19    1.5968     1.0812     1.4155     2.1829     3.1021     4.0506 
   H  20    0.6200     1.2346     2.2146     1.6200     3.8787     4.6695 
   H  21    2.1829     0.6200     1.0813     3.1512     2.4059     3.1022 
   H  22    1.4155     0.6200     1.5969     2.4059     3.1513     3.8918 
   H  23    4.0507     2.4059     1.4155     4.8211     0.6200     1.5967 
   H  24    4.8282     3.1513     2.1829     5.6149     0.6200     1.0812 
   H  25    1.4158     2.6200     3.6201     1.8397     5.1928     5.8809 
   H  26    1.4158     1.7732     2.7431     2.2901     4.2029     4.8399 
   H  27    6.1647     4.4726     3.5191     6.9559     1.8396     1.4157 
   H  28    4.8399     3.2069     2.7431     5.8142     1.8397     1.4158 
   H  29    7.4716     5.7415     4.8707     8.3333     3.1407     2.2900 
   H  30    6.4222     4.8212     4.3433     7.4070     3.1408     2.2901 
   H  31    7.5792     5.8809     5.1927     8.5255     3.6200     2.6200 
   H  32    2.2901     4.0130     4.8708     1.4158     6.6018     7.4716 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    1.0000     2.0000     0.0000 
   C  16    2.0000     1.0000     1.7320     0.0000 
   C  17    1.7320     1.7320     1.0000     1.0000     0.0000 
   H  18    5.6148     5.1245     6.5338     6.1177     6.7558     0.0000 
   H  19    4.8210     4.3997     5.7469     5.3983     5.9981     0.7971 
   H  20    5.5843     4.7100     6.3988     5.6520     6.4284     1.2868 
   H  21    4.0507     3.1102     4.8211     4.0630     4.8263     2.2063 
   H  22    4.8282     3.8982     5.6149     4.8385     5.6193     1.6888 
   H  23    2.1829     2.3451     3.1512     3.2657     3.5889     3.4641 
   H  24    1.4155     2.0295     2.4059     2.8113     2.9561     4.2612 
   H  25    6.8429     5.7415     7.5792     6.6019     7.4716     2.4960 
   H  26    5.8141     4.6695     6.5241     5.5285     6.3988     2.2860 
   H  27    0.6200     2.2900     1.4158     2.6199     2.2900     5.5965 
   H  28    2.2901     0.6201     2.6200     1.4158     2.2901     4.7740 
   H  29    1.4158     2.6199     0.6200     2.2900     1.4157     7.0291 
   H  30    2.6200     1.4158     2.2901     0.6201     1.4158     6.3937 
   H  31    2.2901     2.2901     1.4158     1.4158     0.6200     7.3612 
   H  32    8.3333     7.5792     9.2024     8.5255     9.2900     2.8161 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.4767     0.0000 
   H  21    1.6888     1.6022     0.0000 
   H  22    1.4515     0.8134     0.7971     0.0000 
   H  23    2.6670     3.6297     2.3121     2.9753     0.0000 
   H  24    3.4641     4.3843     2.9753     3.6919     0.7971     0.0000 
   H  25    2.9097     1.4674     2.7952     2.0484     5.0189     5.7401 
   H  26    2.3980     1.0000     1.7992     1.1540     4.0920     4.7741 
   H  27    4.7998     5.7073     4.2428     4.9904     2.1355     1.3413 
   H  28    4.0920     4.2418     2.6630     3.4290     2.3980     2.2860 
   H  29    6.2361     6.9559     5.3920     6.1817     3.5955     2.8161 
   H  30    5.7092     5.8142     4.2619     5.0067     3.7574     3.3700 
   H  31    6.6082     7.0000     5.3995     6.1883     4.2079     3.5650 
   H  32    3.5956     2.8736     4.4690     3.6870     6.2361     7.0292 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.0739     0.0000 
   H  27    7.0323     6.0359     0.0000 
   H  28    5.1962     4.1223     2.8059     0.0000 
   H  29    8.1644     7.1150     1.6200     3.2400     0.0000 
   H  30    6.6486     5.5843     3.2400     1.6200     2.8059     0.0000 
   H  31    8.0021     6.9282     2.8059     2.8059     1.6199     1.6200 
   H  32    2.3716     3.2400     8.3704     7.1151     9.7341     8.6783 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    9.8680     0.0000 



ATOMIC CHARGES
   O   1   -0.4598676532
   O   2   -0.4795342406
   O   3   -0.2508415686
   O   4   -0.2492540972
   N   5   -0.3183904708
   C   6   -0.0173088488
   C   7    0.1037431886
   C   8    0.0468655014
   C   9    0.3074516443
   C  10    0.3217259827
   C  11    0.1175116632
   C  12   -0.0103064593
   C  13   -0.0553579439
   C  14   -0.0553579439
   C  15   -0.0613951781
   C  16   -0.0613951781
   C  17   -0.0617390150
   H  18    0.0290661403
   H  19    0.0290661403
   H  20    0.0573988944
   H  21    0.0378088470
   H  22    0.0378088470
   H  23    0.0748609812
   H  24    0.0748609812
   H  25    0.1189554297
   H  26    0.1189554297
   H  27    0.0621359022
   H  28    0.0621359022
   H  29    0.0617677771
   H  30    0.0617677771
   H  31    0.0617583660
   H  32    0.2951032015


BOND ANGLES
   9    1   11   C2   O3   C3    120.001
  10    2   32   C2   O3   HO    120.001
   7    5   25   C3   N3   HC    120.002
   7    5   26   C3   N3   HC    120.001
  25    5   26   HC   N3   HC    119.997
   7    6    8   C3   C3   C3    120.001
   7    6   18   C3   C3   HC     80.004
   7    6   19   C3   C3   HC    160.002
   8    6   18   C3   C3   HC    159.996
   8    6   19   C3   C3   HC     79.997
  18    6   19   HC   C3   HC     79.999
   5    7    6   N3   C3   C3    119.999
   5    7   10   N3   C3   C2    120.001
   5    7   20   N3   C3   HC     59.999
   6    7   10   C3   C3   C2    120.001
   6    7   20   C3   C3   HC     59.999
  10    7   20   C2   C3   HC    179.974
   6    8    9   C3   C3   C2    119.998
   6    8   21   C3   C3   HC    160.004
   6    8   22   C3   C3   HC     79.997
   9    8   21   C2   C3   HC     79.998
   9    8   22   C2   C3   HC    160.005
  21    8   22   HC   C3   HC     80.007
   1    9    3   O3   C2   O2    120.001
   1    9    8   O3   C2   C3    119.998
   3    9    8   O2   C2   C3    120.001
   2   10    4   O3   C2   O2    119.999
   2   10    7   O3   C2   C3    120.001
   4   10    7   O2   C2   C3    120.001
   1   11   12   O3   C3  Car    120.001
   1   11   23   O3   C3   HC     79.995
   1   11   24   O3   C3   HC    160.002
  12   11   23  Car   C3   HC    160.004
  12   11   24  Car   C3   HC     79.997
  23   11   24   HC   C3   HC     80.007
  11   12   13   C3  Car  Car    120.001
  11   12   14   C3  Car  Car    120.001
  13   12   14  Car  Car  Car    119.999
  12   13   15  Car  Car  Car    120.001
  12   13   27  Car  Car   HC    119.998
  15   13   27  Car  Car   HC    120.002
  12   14   16  Car  Car  Car    120.001
  12   14   28  Car  Car   HC    120.002
  16   14   28  Car  Car   HC    119.997
  13   15   17  Car  Car  Car    120.001
  13   15   29  Car  Car   HC    120.002
  17   15   29  Car  Car   HC    119.998
  14   16   17  Car  Car  Car    120.001
  14   16   30  Car  Car   HC    119.997
  17   16   30  Car  Car   HC    120.002
  15   17   16  Car  Car  Car    119.999
  15   17   31  Car  Car   HC    120.001
  16   17   31  Car  Car   HC    120.001


TORSION ANGLES
  11    1    9    3      0.026
  11    1    9    8    179.974
   9    1   11   12    179.974
   9    1   11   23      0.026
   9    1   11   24      0.026
  32    2   10    4      0.026
  32    2   10    7    179.974
  25    5    7    6    179.974
  25    5    7   10      0.026
  25    5    7   20    179.974
  26    5    7    6      0.026
  26    5    7   10    179.974
  26    5    7   20      0.026
   8    6    7    5      0.026
   8    6    7   10    179.974
   8    6    7   20      0.026
  18    6    7    5    179.974
  18    6    7   10      0.026
  18    6    7   20    179.974
  19    6    7    5    179.974
  19    6    7   10      0.026
  19    6    7   20    179.974
   7    6    8    9    179.974
   7    6    8   21      0.026
   7    6    8   22      0.026
  18    6    8    9      0.026
  18    6    8   21    179.974
  18    6    8   22    179.974
  19    6    8    9      0.026
  19    6    8   21    179.974
  19    6    8   22    179.974
   5    7   10    2      0.026
   5    7   10    4    179.974
   6    7   10    2    179.974
   6    7   10    4      0.026
  20    7   10    2    180.000
  20    7   10    4    180.000
   6    8    9    1    179.974
   6    8    9    3      0.026
  21    8    9    1      0.026
  21    8    9    3    179.974
  22    8    9    1      0.026
  22    8    9    3    179.974
   1   11   12   13    179.974
   1   11   12   14      0.026
  23   11   12   13      0.026
  23   11   12   14    179.974
  24   11   12   13      0.026
  24   11   12   14    179.974
  11   12   13   15    179.974
  11   12   13   27      0.026
  14   12   13   15      0.026
  14   12   13   27    179.974
  11   12   14   16    179.974
  11   12   14   28      0.026
  13   12   14   16      0.026
  13   12   14   28    179.974
  12   13   15   17      0.026
  12   13   15   29    179.974
  27   13   15   17    179.974
  27   13   15   29      0.026
  12   14   16   17      0.026
  12   14   16   30    179.974
  28   14   16   17    179.974
  28   14   16   30      0.026
  13   15   17   16      0.026
  13   15   17   31    179.974
  29   15   17   16    179.974
  29   15   17   31      0.026
  14   16   17   15      0.026
  14   16   17   31    179.974
  30   16   17   15    179.974
  30   16   17   31      0.026


CHIRAL ATOMS
  30   16   17   31      0.026