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L-Valine benzyl ester hydrochloride
L-Valine benzyl ester hydrochloride ID: API-45795
CAS:2462-34-2
Supplier:APIchem

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SMILES:Cl.O(C(=O)C(N)C(C)C)Cc1ccccc1	ChemMol.com
FORMULA: C12H18ClNO2
MASS: 243.7298
EXACT MASS: 243.1026065
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    5.2141     0.0000 
   O   3    6.4650     1.7320     0.0000 
   N   4    5.4606     2.6457     2.0000     0.0000 
   C   5    3.8999     2.0000     2.6457     1.7320     0.0000 
   C   6    4.8998     1.7320     1.7320     1.0000     1.0000     0.0000 
   C   7    3.4957     3.0000     3.4641     2.0000     1.0001     1.7321 
   C   8    3.5213     1.7320     2.9999     2.6457     1.0000     1.7320 
   C   9    5.4770     1.0000     1.0000     1.7320     1.7320     1.0000 
   C  10    6.0147     1.0000     2.0000     3.4641     2.9999     2.6457 
   C  11    6.0304     1.7320     3.0000     4.3589     3.6055     3.4641 
   C  12    5.2505     2.0000     3.6055     4.5826     3.4641     3.6055 
   C  13    6.9539     2.6458     3.6056     5.1962     4.5826     4.3589 
   C  14    5.5459     3.0000     4.5826     5.5678     4.3589     4.5826 
   C  15    7.1796     3.4641     4.5826     6.0828     5.2915     5.1962 
   C  16    6.5380     3.6055     5.0000     6.2450     5.1961     5.2915 
   H  17    3.2799     2.3716     3.2380     2.2901     0.6201     1.6200 
   H  18    4.6151     2.2901     2.2901     0.8743     0.8743     0.6201 
   H  19    2.9067     3.0634     3.8121     2.5558     1.1767     2.1115 
   H  20    4.1235     1.1120     2.4824     2.5121     1.1766     1.5200 
   H  21    3.4149     1.8396     3.3532     3.2380     1.6200     2.2901 
   H  22    2.9265     2.3520     3.5504     2.9083     1.1766     2.1114 
   H  23    3.3721     3.6200     4.0130     2.3716     1.6200     2.2901 
   H  24    4.0939     3.0634     3.1995     1.4956     1.1766     1.5201 
   H  25    5.2658     3.1408     2.6200     0.6201     1.8397     1.4158 
   H  26    6.0744     2.8292     1.7732     0.6200     2.2900     1.4158 
   H  27    6.2911     1.0813     1.4332     3.1022     2.9561     2.4059 
   H  28    6.6183     1.5968     2.1944     3.8917     3.5888     3.1512 
   H  29    4.6646     1.7732     3.4849     4.2029     2.9435     3.2069 
   H  30    7.4455     2.8292     3.4849     5.2330     4.8212     4.4726 
   H  31    5.1891     3.3533     5.0104     5.8193     4.4726     4.8212 
   H  32    7.7848     4.0130     5.0104     6.6018     5.8808     5.7415 
   H  33    6.8080     4.2100     5.6200     6.8428     5.7414     5.8808 
   H  34    1.0000     6.2014     7.4026     6.2735     4.7974     5.7919 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.6458     2.0000     0.0000 
   C  10    4.0000     2.6457     1.7320     0.0000 
   C  11    4.5826     2.9999     2.6457     1.0000     0.0000 
   C  12    4.3589     2.6457     3.0000     1.7320     1.0000     0.0000 
   C  13    5.5678     4.0000     3.4641     1.7321     1.0001     1.7321 
   C  14    5.1962     3.4641     4.0000     2.6457     1.7320     1.0000 
   C  15    6.2450     4.5826     4.3589     2.6458     1.7321     2.0000 
   C  16    6.0828     4.3589     4.5826     3.0000     2.0000     1.7320 
   H  17    0.8743     0.8743     2.2901     3.3533     3.8242     3.5192 
   H  18    1.2347     1.8397     1.6200     3.2380     4.0130     4.0601 
   H  19    0.6200     1.5201     2.9083     4.0478     4.5067     4.1517 
   H  20    2.1115     0.6200     1.4955     2.0402     2.4824     2.2883 
   H  21    2.2901     0.6200     2.3715     2.6008     2.7430     2.2145 
   H  22    1.5201     0.6200     2.5558     3.2566     3.5504     3.0874 
   H  23    0.6200     2.2901     3.2380     4.6200     5.1927     4.9340 
   H  24    0.6200     2.1114     2.5121     4.0477     4.7390     4.6403 
   H  25    1.7732     2.8292     2.2901     4.0130     4.8708     5.0104 
   H  26    2.6200     3.1407     1.8397     3.5191     4.4726     4.8212 
   H  27    3.9400     2.8113     1.4156     0.6200     1.5967     2.3451 
   H  28    4.5875     3.2656     2.1829     0.6200     1.0812     2.0295 
   H  29    3.7980     2.0699     2.7431     1.8396     1.4157     0.6200 
   H  30    5.8193     4.3433     3.5192     1.8397     1.4158     2.2901 
   H  31    5.2330     3.5191     4.3433     3.1407     2.2900     1.4158 
   H  32    6.8429     5.1927     4.8708     3.1408     2.2901     2.6200 
   H  33    6.6018     4.8707     5.1927     3.6200     2.6200     2.2901 
   H  34    4.2771     4.4950     6.4240     7.0127     7.0262     6.2320 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.0000     1.7321     0.0000 
   C  16    1.7321     1.0000     1.0001     0.0000 
   H  17    4.8213     4.3318     5.4429     5.2330     0.0000 
   H  18    4.9341     5.0104     5.7415     5.7745     1.4158     0.0000 
   H  19    5.5056     4.9156     6.1023     5.8449     0.6950     1.7270 
   H  20    3.4769     3.1995     4.1339     4.0203     1.3471     1.8332 
   H  21    3.7289     2.9435     4.2029     3.8787     1.4158     2.4522 
   H  22    4.5475     3.8121     5.0675     4.7545     0.6950     2.0437 
   H  23    6.1810     5.7415     6.8429     6.6486     1.4158     1.7320 
   H  24    5.6972     5.5322     6.4446     6.3723     1.3470     0.9137 
   H  25    5.7415     5.9770     6.6019     6.7056     2.2901     1.0000 
   H  26    5.2330     5.8193     6.1648     6.4222     2.8736     1.4674 
   H  27    2.1829     3.2657     3.1512     3.5889     3.4018     3.0232 
   H  28    1.4155     2.8113     2.4059     2.9561     3.9640     3.7600 
   H  29    2.2901     1.4158     2.6200     2.2900     2.9436     3.6056 
   H  30    0.6200     2.6200     1.4158     2.2901     5.1242     5.0728 
   H  31    2.6200     0.6200     2.2901     1.4157     4.3589     5.1927 
   H  32    1.4158     2.2901     0.6200     1.4158     6.0493     6.3006 
   H  33    2.2901     1.4158     1.4158     0.6200     5.7415     6.3493 
   H  34    7.9429     6.4828     8.1413     7.4665     4.1821     5.4556 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.0380     0.0000 
   H  21    1.9722     0.8768     0.0000 
   H  22    1.1121     1.2400     0.8768     0.0000 
   H  23    0.8768     2.7145     2.8059     1.9721     0.0000 
   H  24    1.2399     2.3521     2.7145     2.0379     0.8768     0.0000 
   H  25    2.3825     2.8250     3.4457     2.9659     2.0000     1.1752 
   H  26    3.1721     2.9170     3.7058     3.4624     2.9788     2.1060 
   H  27    4.0823     2.1917     2.8966     3.4311     4.5535     3.8924 
   H  28    4.6576     2.6590     3.2086     3.8765     5.2069     4.6007 
   H  29    3.5583     1.7852     1.6041     2.4801     4.3589     4.1178 
   H  30    5.8173     3.7798     4.1416     4.9203     6.4384     5.8870 
   H  31    4.8869     3.3596     2.9435     3.7750     5.7415     5.6264 
   H  32    6.7128     4.7315     4.8212     5.6842     7.4443     7.0254 
   H  33    6.3310     4.5702     4.3589     5.2278     7.1535     6.9178 
   H  34    3.7286     5.1039     4.4122     3.8897     4.0461     4.8429 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.0739     0.0000 
   H  27    3.6871     3.0690     0.0000 
   H  28    4.4691     3.8654     0.7971     0.0000 
   H  29    4.5826     4.5048     2.3980     2.2859     0.0000 
   H  30    5.8081     5.1962     2.1355     1.3414     2.8059     0.0000 
   H  31    6.1810     6.1235     3.7574     3.3700     1.6200     3.2400 
   H  32    7.1371     6.6486     3.5955     2.8161     3.2400     1.6200 
   H  33    7.2920     7.0323     4.2079     3.5650     2.8059     2.8059 
   H  34    6.0161     6.8927     7.2804     7.6174     5.6529     8.4406 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    2.8059     0.0000 
   H  33    1.6199     1.6200     0.0000 
   H  34    6.0928     8.7414     7.7039     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.4587876171
   O   3   -0.2490640646
   N   4   -0.3181918224
   C   5   -0.0211141539
   C   6    0.1057488897
   C   7   -0.0607369502
   C   8   -0.0607369502
   C   9    0.3246623217
   C  10    0.1175641573
   C  11   -0.0103057528
   C  12   -0.0553579410
   C  13   -0.0553579410
   C  14   -0.0613951781
   C  15   -0.0613951781
   C  16   -0.0617390150
   H  17    0.0315740164
   H  18    0.0576547017
   H  19    0.0232938146
   H  20    0.0232938146
   H  21    0.0232938146
   H  22    0.0232938146
   H  23    0.0232938146
   H  24    0.0232938146
   H  25    0.1189632525
   H  26    0.1189632525
   H  27    0.0748616802
   H  28    0.0748616802
   H  29    0.0621359022
   H  30    0.0621359022
   H  31    0.0617677771
   H  32    0.0617677771
   H  33    0.0617583660
   H  34    0.1453996612


BOND ANGLES
   9    2   10   C2   O3   C3    120.001
   6    4   25   C3   N3   HC    119.997
   6    4   26   C3   N3   HC    120.002
  25    4   26   HC   N3   HC    120.001
   6    5    7   C3   C3   C3    120.001
   6    5    8   C3   C3   C3    120.001
   6    5   17   C3   C3   HC    179.974
   7    5    8   C3   C3   C3    119.998
   7    5   17   C3   C3   HC     59.995
   8    5   17   C3   C3   HC     60.003
   4    6    5   N3   C3   C3    120.001
   4    6    9   N3   C3   C2    120.001
   4    6   18   N3   C3   HC     60.003
   5    6    9   C3   C3   C2    119.999
   5    6   18   C3   C3   HC     59.998
   9    6   18   C2   C3   HC    179.974
   5    7   19   C3   C3   HC     90.004
   5    7   23   C3   C3   HC    179.974
   5    7   24   C3   C3   HC     89.996
  19    7   23   HC   C3   HC     90.000
  19    7   24   HC   C3   HC    179.974
  23    7   24   HC   C3   HC     90.000
   5    8   20   C3   C3   HC     90.000
   5    8   21   C3   C3   HC    179.974
   5    8   22   C3   C3   HC     90.000
  20    8   21   HC   C3   HC     90.000
  20    8   22   HC   C3   HC    179.974
  21    8   22   HC   C3   HC     90.000
   2    9    3   O3   C2   O2    120.001
   2    9    6   O3   C2   C3    120.001
   3    9    6   O2   C2   C3    119.999
   2   10   11   O3   C3  Car    120.001
   2   10   27   O3   C3   HC     80.004
   2   10   28   O3   C3   HC    160.002
  11   10   27  Car   C3   HC    159.996
  11   10   28  Car   C3   HC     79.997
  27   10   28   HC   C3   HC     79.999
  10   11   12   C3  Car  Car    120.001
  10   11   13   C3  Car  Car    119.998
  12   11   13  Car  Car  Car    120.001
  11   12   14  Car  Car  Car    120.001
  11   12   29  Car  Car   HC    119.998
  14   12   29  Car  Car   HC    120.002
  11   13   15  Car  Car  Car    119.998
  11   13   30  Car  Car   HC    120.000
  15   13   30  Car  Car   HC    120.002
  12   14   16  Car  Car  Car    120.001
  12   14   31  Car  Car   HC    120.002
  16   14   31  Car  Car   HC    119.998
  13   15   16  Car  Car  Car    119.998
  13   15   32  Car  Car   HC    120.002
  16   15   32  Car  Car   HC    120.000
  14   16   15  Car  Car  Car    120.001
  14   16   33  Car  Car   HC    120.001
  15   16   33  Car  Car   HC    119.998


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


CHIRAL ATOMS
  32   15   16   33      0.026