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L-Phenylalanine benzyl ester hydrochloride
L-Phenylalanine benzyl ester hydrochloride ID: API-45794
CAS:2462-32-0
Supplier:APIchem

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SMILES:O(C(=O)C(N)Cc1ccccc1)Cc1ccccc1	ChemMol.com
FORMULA: C16H17NO2
MASS: 255.3117
EXACT MASS: 255.1259288
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   N   3    2.0000     2.6458     0.0000 
   C   4    1.7321     1.7320     1.0001     0.0000 
   C   5    2.6458     2.0000     1.7321     1.0000     0.0000 
   C   6    3.4641     3.0000     2.0000     1.7320     1.0000     0.0000 
   C   7    1.0001     1.0000     1.7321     1.0000     1.7320     2.6457 
   C   8    3.6056     3.6055     1.7321     2.0000     1.7320     1.0000 
   C   9    4.3589     3.6055     3.0000     2.6457     1.7320     1.0000 
   C  10    1.0000     2.0000     3.0000     2.6458     3.4641     4.3589 
   C  11    1.7320     3.0000     3.6055     3.4641     4.3589     5.1962 
   C  12    4.5826     4.5826     2.6458     3.0000     2.6457     1.7320 
   C  13    5.1962     4.5826     3.6056     3.4641     2.6457     1.7320 
   C  14    5.2915     5.0000     3.4641     3.6055     3.0000     2.0000 
   C  15    2.0000     3.6055     3.4641     3.6056     4.5826     5.2915 
   C  16    2.6457     3.6056     4.5826     4.3589     5.1962     6.0828 
   C  17    3.0000     4.5826     4.3589     4.5827     5.5678     6.2450 
   C  18    3.4641     4.5826     5.2915     5.1962     6.0828     6.9282 
   C  19    3.6056     5.0001     5.1962     5.2916     6.2450     7.0000 
   H  20    2.5045     2.5045     0.9341     0.8500     0.9341     1.0828 
   H  21    2.4059     1.4332     2.0295     1.0812     0.6200     1.5967 
   H  22    3.1513     2.1944     2.3452     1.5968     0.6200     1.0812 
   H  23    3.2069     3.4849     1.2347     1.7733     1.8397     1.4158 
   H  24    4.4726     3.4849     3.3533     2.8291     1.8396     1.4157 
   H  25    1.7732     2.8292     0.6200     1.4158     2.2901     2.6200 
   H  26    2.6200     3.1408     0.6200     1.4158     1.8397     1.7733 
   H  27    1.5967     2.1943     3.5889     3.1512     3.8917     4.8281 
   H  28    1.0812     1.4332     2.9561     2.4059     3.1021     4.0506 
   H  29    4.8212     5.0104     2.8292     3.3533     3.1408     2.2901 
   H  30    5.7415     5.0104     4.2100     4.0130     3.1407     2.2900 
   H  31    5.8809     5.6200     4.0131     4.2100     3.6200     2.6200 
   H  32    1.7732     3.4849     2.9435     3.2069     4.2029     4.8399 
   H  33    2.8292     3.4849     4.8212     4.4727     5.2330     6.1648 
   H  34    3.3533     5.0105     4.4726     4.8213     5.8193     6.4222 
   H  35    4.0130     5.0104     5.8808     5.7415     6.6018     7.4716 
   H  36    4.2100     5.6200     5.7415     5.8809     6.8429     7.5792 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0000     0.0000 
   C   9    3.4641     1.7320     0.0000 
   C  10    1.7321     4.5826     5.1962     0.0000 
   C  11    2.6458     5.2915     6.0828     1.0000     0.0000 
   C  12    4.0000     1.0000     2.0000     5.5678     6.2450     0.0000 
   C  13    4.3589     2.0000     1.0000     6.0828     6.9282     1.7320 
   C  14    4.5826     1.7320     1.7320     6.2450     7.0000     1.0000 
   C  15    3.0000     5.1962     6.2450     1.7320     1.0000     6.0828 
   C  16    3.4641     6.2450     6.9282     1.7320     1.0000     7.2111 
   C  17    4.0001     6.0828     7.2111     2.6458     1.7321     6.9283 
   C  18    4.3589     7.0000     7.8102     2.6457     1.7320     7.9373 
   C  19    4.5827     6.9283     7.9373     3.0000     2.0000     7.8103 
   H  20    1.8500     1.1500     2.0790     3.4601     4.2217     2.1500 
   H  21    1.4155     2.3451     2.1829     3.1022     4.0507     3.2657 
   H  22    2.1829     2.0295     1.4155     3.8918     4.8282     2.8113 
   H  23    2.7431     0.6201     2.2901     4.2029     4.8399     1.4158 
   H  24    3.5191     2.2900     0.6200     5.2330     6.1647     2.6199 
   H  25    1.8397     2.2901     3.6200     2.7431     3.2069     3.1408 
   H  26    2.2901     1.2347     2.7431     3.6200     4.2100     2.0699 
   H  27    2.1829     5.1245     5.6148     0.6200     1.0813     6.1177 
   H  28    1.4155     4.3997     4.8210     0.6200     1.5968     5.3983 
   H  29    4.3433     1.4158     2.6200     5.8193     6.4222     0.6201 
   H  30    4.8707     2.6199     1.4158     6.6018     7.4716     2.2900 
   H  31    5.1927     2.2901     2.2901     6.8428     7.5792     1.4158 
   H  32    2.7431     4.6695     5.8141     1.8396     1.4158     5.5285 
   H  33    3.5192     6.4222     6.9559     1.8397     1.4158     7.4071 
   H  34    4.3434     6.1648     7.4071     3.1408     2.2901     6.9559 
   H  35    4.8708     7.5792     8.3333     3.1407     2.2901     8.5255 
   H  36    5.1928     7.4716     8.5255     3.6200     2.6200     8.3334 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    7.0000     6.9282     0.0000 
   C  16    7.8102     7.9373     1.7320     0.0000 
   C  17    7.9373     7.8103     1.0001     2.0000     0.0000 
   C  18    8.6602     8.7178     2.0000     1.0000     1.7321     0.0000 
   C  19    8.7178     8.6603     1.7321     1.7321     1.0000     1.0001 
   H  20    2.7609     2.7879     4.2394     5.1500     5.1791     5.9475 
   H  21    3.1512     3.5889     4.3997     4.8211     5.3984     5.7469 
   H  22    2.4059     2.9561     5.1245     5.6149     6.1178     6.5339 
   H  23    2.6200     2.2901     4.6695     5.8142     5.5285     6.5241 
   H  24    1.4158     2.2900     6.4221     6.9559     7.4071     7.8742 
   H  25    4.2100     4.0130     2.9435     4.2029     3.7980     4.8399 
   H  26    3.2069     2.9436     4.0130     5.1927     4.8708     5.8808 
   H  27    6.5338     6.7558     2.0295     1.4156     2.8114     2.4059 
   H  28    5.7469     5.9981     2.3451     2.1829     3.2657     3.1512 
   H  29    2.2901     1.4158     6.1648     7.4070     6.9559     8.0774 
   H  30    0.6200     1.4157     7.5792     8.3333     8.5255     9.2024 
   H  31    1.4158     0.6200     7.4716     8.5255     8.3334     9.2900 
   H  32    6.5241     6.3988     0.6200     2.2901     1.4158     2.6200 
   H  33    7.8743     8.0774     2.2900     0.6200     2.6200     1.4157 
   H  34    8.0774     7.8743     1.4158     2.6200     0.6200     2.2901 
   H  35    9.2024     9.2900     2.6200     1.4158     2.2901     0.6200 
   H  36    9.2900     9.2024     2.2901     2.2901     1.4158     1.4158 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    5.9601     0.0000 
   H  21    5.9981     1.4254     0.0000 
   H  22    6.7559     1.4963     0.7971     0.0000 
   H  23    6.3988     0.9970     2.3980     2.2860     0.0000 
   H  24    8.0774     2.4194     2.1355     1.3413     2.8059     0.0000 
   H  25    4.6695     1.5505     2.4959     2.9097     1.7320     3.9665 
   H  26    5.7415     0.9072     2.2860     2.3981     0.6582     3.1864 
   H  27    2.9562     3.9866     3.4641     4.2612     4.7740     5.5965 
   H  28    3.5889     3.2524     2.6670     3.4641     4.0920     4.7998 
   H  29    7.8743     2.5179     3.7574     3.3700     1.6200     3.2400 
   H  30    9.2900     3.3466     3.5955     2.8161     3.2400     1.6200 
   H  31    9.2024     3.3827     4.2079     3.5650     2.8059     2.8059 
   H  32    2.2901     3.7687     4.0920     4.7741     4.1223     6.0359 
   H  33    2.2901     5.2966     4.7998     5.5966     6.0360     6.9282 
   H  34    1.4158     5.3423     5.7093     6.3937     5.5843     7.6484 
   H  35    1.4158     6.5108     6.2361     7.0292     7.1151     8.3704 
   H  36    0.6200     6.5295     6.6082     7.3613     6.9282     8.6783 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.0739     0.0000 
   H  27    3.3572     4.2079     0.0000 
   H  28    2.8258     3.5650     0.7971     0.0000 
   H  29    3.2380     2.2146     6.3937     5.7092     0.0000 
   H  30    4.8184     3.8242     7.0291     6.2361     2.8059     0.0000 
   H  31    4.5380     3.4641     7.3612     6.6082     1.6200     1.6199 
   H  32    2.3902     3.4641     2.2860     2.3980     5.5843     7.1150 
   H  33    4.5048     5.4400     1.3414     2.1356     7.6484     8.3704 
   H  34    3.8787     4.9340     3.3700     3.7574     6.9282     8.6783 
   H  35    5.4428     6.4759     2.8161     3.5956     8.6783     9.7341 
   H  36    5.1962     6.2700     3.5651     4.2080     8.3704     9.8680 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    6.9282     0.0000 
   H  33    8.6783     2.8059     0.0000 
   H  34    8.3705     1.6200     3.2400     0.0000 
   H  35    9.8680     3.2400     1.6199     2.8059     0.0000 
   H  36    9.7341     2.8059     2.8059     1.6200     1.6200     0.0000 




ATOMIC CHARGES
   O   1   -0.4587867944
   O   2   -0.2490627415
   N   3   -0.3181372021
   C   4    0.1074052851
   C   5   -0.0020438083
   C   6   -0.0453613167
   C   7    0.3247304186
   C   8   -0.0585099592
   C   9   -0.0585099592
   C  10    0.1175641667
   C  11   -0.0103057528
   C  12   -0.0615005668
   C  13   -0.0615005668
   C  14   -0.0617417005
   C  15   -0.0553579410
   C  16   -0.0553579410
   C  17   -0.0613951781
   C  18   -0.0613951781
   C  19   -0.0617390150
   H  20    0.0577220663
   H  21    0.0333578556
   H  22    0.0333578556
   H  23    0.0620295544
   H  24    0.0620295544
   H  25    0.1189642629
   H  26    0.1189642629
   H  27    0.0748616802
   H  28    0.0748616802
   H  29    0.0617664490
   H  30    0.0617664490
   H  31    0.0617583555
   H  32    0.0621359022
   H  33    0.0621359022
   H  34    0.0617677771
   H  35    0.0617677771
   H  36    0.0617583660


BOND ANGLES
   7    1   10   C2   O3   C3    119.998
   4    3   25   C3   N3   HC    120.000
   4    3   26   C3   N3   HC    119.998
  25    3   26   HC   N3   HC    120.002
   3    4    5   N3   C3   C3    120.001
   3    4    7   N3   C3   C2    119.998
   3    4   20   N3   C3   HC     60.002
   5    4    7   C3   C3   C2    120.001
   5    4   20   C3   C3   HC     59.999
   7    4   20   C2   C3   HC    179.974
   4    5    6   C3   C3  Car    120.001
   4    5   21   C3   C3   HC     79.995
   4    5   22   C3   C3   HC    160.002
   6    5   21  Car   C3   HC    160.004
   6    5   22  Car   C3   HC     79.997
  21    5   22   HC   C3   HC     80.007
   5    6    8   C3  Car  Car    120.001
   5    6    9   C3  Car  Car    120.001
   8    6    9  Car  Car  Car    119.999
   1    7    2   O3   C2   O2    120.001
   1    7    4   O3   C2   C3    119.998
   2    7    4   O2   C2   C3    120.001
   6    8   12  Car  Car  Car    120.001
   6    8   23  Car  Car   HC    120.002
  12    8   23  Car  Car   HC    119.997
   6    9   13  Car  Car  Car    120.001
   6    9   24  Car  Car   HC    119.998
  13    9   24  Car  Car   HC    120.002
   1   10   11   O3   C3  Car    120.001
   1   10   27   O3   C3   HC    159.996
   1   10   28   O3   C3   HC     79.997
  11   10   27  Car   C3   HC     80.004
  11   10   28  Car   C3   HC    160.002
  27   10   28   HC   C3   HC     79.999
  10   11   15   C3  Car  Car    119.999
  10   11   16   C3  Car  Car    120.001
  15   11   16  Car  Car  Car    120.001
   8   12   14  Car  Car  Car    120.001
   8   12   29  Car  Car   HC    119.997
  14   12   29  Car  Car   HC    120.002
   9   13   14  Car  Car  Car    120.001
   9   13   30  Car  Car   HC    120.002
  14   13   30  Car  Car   HC    119.998
  12   14   13  Car  Car  Car    119.999
  12   14   31  Car  Car   HC    120.001
  13   14   31  Car  Car   HC    120.001
  11   15   17  Car  Car  Car    120.001
  11   15   32  Car  Car   HC    120.001
  17   15   32  Car  Car   HC    119.998
  11   16   18  Car  Car  Car    120.001
  11   16   33  Car  Car   HC    120.002
  18   16   33  Car  Car   HC    119.998
  15   17   19  Car  Car  Car    119.998
  15   17   34  Car  Car   HC    120.000
  19   17   34  Car  Car   HC    120.002
  16   18   19  Car  Car  Car    120.001
  16   18   35  Car  Car   HC    120.001
  19   18   35  Car  Car   HC    119.998
  17   19   18  Car  Car  Car    119.998
  17   19   36  Car  Car   HC    120.002
  18   19   36  Car  Car   HC    120.000


TORSION ANGLES
  10    1    7    2      0.026
  10    1    7    4    179.974
   7    1   10   11    179.974
   7    1   10   27      0.026
   7    1   10   28      0.026
  25    3    4    5    179.974
  25    3    4    7      0.026
  25    3    4   20    179.974
  26    3    4    5      0.026
  26    3    4    7    179.974
  26    3    4   20      0.026
   3    4    5    6      0.026
   3    4    5   21    179.974
   3    4    5   22    179.974
   7    4    5    6    179.974
   7    4    5   21      0.026
   7    4    5   22      0.026
  20    4    5    6      0.026
  20    4    5   21    179.974
  20    4    5   22    179.974
   3    4    7    1      0.026
   3    4    7    2    179.974
   5    4    7    1    179.974
   5    4    7    2      0.026
  20    4    7    1    180.000
  20    4    7    2    180.000
   4    5    6    8      0.026
   4    5    6    9    179.974
  21    5    6    8    179.974
  21    5    6    9      0.026
  22    5    6    8    179.974
  22    5    6    9      0.026
   5    6    8   12    179.974
   5    6    8   23      0.026
   9    6    8   12      0.026
   9    6    8   23    179.974
   5    6    9   13    179.974
   5    6    9   24      0.026
   8    6    9   13      0.026
   8    6    9   24    179.974
   6    8   12   14      0.026
   6    8   12   29    179.974
  23    8   12   14    179.974
  23    8   12   29      0.026
   6    9   13   14      0.026
   6    9   13   30    179.974
  24    9   13   14    179.974
  24    9   13   30      0.026
   1   10   11   15      0.026
   1   10   11   16    179.974
  27   10   11   15    179.974
  27   10   11   16      0.026
  28   10   11   15    179.974
  28   10   11   16      0.026
  10   11   15   17    179.974
  10   11   15   32      0.026
  16   11   15   17      0.026
  16   11   15   32    179.974
  10   11   16   18    179.974
  10   11   16   33      0.026
  15   11   16   18      0.026
  15   11   16   33    179.974
   8   12   14   13      0.026
   8   12   14   31    179.974
  29   12   14   13    179.974
  29   12   14   31      0.026
   9   13   14   12      0.026
   9   13   14   31    179.974
  30   13   14   12    179.974
  30   13   14   31      0.026
  11   15   17   19      0.026
  11   15   17   34    179.974
  32   15   17   19    179.974
  32   15   17   34      0.026
  11   16   18   19      0.026
  11   16   18   35    179.974
  33   16   18   19    179.974
  33   16   18   35      0.026
  15   17   19   18      0.026
  15   17   19   36    179.974
  34   17   19   18    179.974
  34   17   19   36      0.026
  16   18   19   17      0.026
  16   18   19   36    179.974
  35   18   19   17    179.974
  35   18   19   36      0.026


CHIRAL ATOMS
  35   18   19   36      0.026