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N-Methyl-L-valine
N-Methyl-L-valine ID: API-45821
CAS:2480-23-1
Supplier:APIchem

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SMILES:OC(=O)C(NC)C(C)C	ChemMol.com
FORMULA: C6H13NO2
MASS: 131.1729
EXACT MASS: 131.0946287
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    2.6458     2.0000     0.0000 
   C   4    2.0000     2.6458     1.7320     0.0000 
   C   5    1.7321     1.7321     1.0000     1.0000     0.0000 
   C   6    1.7320     3.0000     2.6458     1.0001     1.7321     0.0000 
   C   7    3.0000     3.4641     2.0000     1.0000     1.7320     1.7321 
   C   8    1.0000     1.0000     1.7321     1.7321     1.0001     2.0000 
   C   9    3.4641     3.0000     1.0000     2.0000     1.7320     3.0000 
   H  10    2.3716     3.2380     2.2901     0.6200     1.6200     0.8744 
   H  11    1.8397     1.2347     0.8743     1.6200     0.6200     2.2901 
   H  12    2.3520     3.5505     2.9083     1.1766     2.1114     0.6200 
   H  13    1.8397     3.3533     3.2380     1.6200     2.2901     0.6200 
   H  14    1.1121     2.4825     2.5121     1.1767     1.5201     0.6200 
   H  15    3.0634     3.1995     1.4956     1.1766     1.5200     2.1115 
   H  16    3.6200     4.0130     2.3716     1.6199     2.2900     2.2901 
   H  17    3.0634     3.8121     2.5558     1.1766     2.1114     1.5201 
   H  18    2.8292     1.7733     0.6200     2.2901     1.4158     3.1408 
   H  19    3.8121     3.0634     1.1766     2.5557     2.1114     3.5505 
   H  20    4.0130     3.6200     1.6199     2.3715     2.2900     3.3533 
   H  21    3.1995     3.0634     1.1766     1.4955     1.5200     2.4825 
   H  22    0.6200     1.8396     3.1408     2.6200     2.2901     2.2900 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.7320     2.6458     0.0000 
   H  10    0.8743     2.2901     2.3715     0.0000 
   H  11    2.2901     0.8744     1.8396     2.2400     0.0000 
   H  12    1.5201     2.5558     3.0634     0.6950     2.7145     0.0000 
   H  13    2.2901     2.3716     3.6200     1.4158     2.8059     0.8768 
   H  14    2.1115     1.4956     3.0634     1.3471     1.9722     1.2399 
   H  15    0.6200     2.5121     1.1121     1.3470     1.9721     2.0379 
   H  16    0.6200     3.2380     1.8397     1.4157     2.8059     1.9721 
   H  17    0.6200     2.9083     2.3520     0.6949     2.7145     1.1121 
   H  18    2.6200     1.8397     1.4158     2.8736     1.0000     3.4624 
   H  19    2.3520     2.9083     0.6200     2.9702     2.0437     3.6571 
   H  20    1.8396     3.2380     0.6200     2.6199     2.4521     3.3110 
   H  21    1.1121     2.5121     0.6200     1.7875     1.8332     2.4825 
   H  22    3.6200     1.4157     4.0130     2.9788     2.2901     2.9055 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    2.7145     2.3521     0.0000 
   H  16    2.8059     2.7145     0.8768     0.0000 
   H  17    1.9721     2.0379     1.2399     0.8768     0.0000 
   H  18    3.7058     2.9171     2.1060     2.9788     3.1721     0.0000 
   H  19    4.1684     3.5505     1.7320     2.4324     2.9720     1.3126 
   H  20    3.9665     3.5064     1.2732     1.7320     2.4323     2.0033 
   H  21    3.0986     2.6328     0.4921     1.2732     1.7320     1.7477 
   H  22    2.2901     1.6779     3.6727     4.2400     3.6727     3.2380 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2399     0.8768     0.0000 
   H  22    4.3170     4.5801     3.7869     0.0000 



ATOMIC CHARGES
   O   1   -0.4795233546
   O   2   -0.2492365220
   N   3   -0.3069630653
   C   4   -0.0209249097
   C   5    0.1078107658
   C   6   -0.0607305335
   C   7   -0.0607305335
   C   8    0.3221697773
   C   9   -0.0150527831
   H  10    0.0315803727
   H  11    0.0578554812
   H  12    0.0232938942
   H  13    0.0232938942
   H  14    0.0232938942
   H  15    0.0232938942
   H  16    0.0232938942
   H  17    0.0232938942
   H  18    0.1223958945
   H  19    0.0388275473
   H  20    0.0388275473
   H  21    0.0388275473
   H  22    0.2951034029


BOND ANGLES
   8    1   22   C2   O3   HO    119.998
   5    3    9   C3   N3   C3    119.999
   5    3   18   C3   N3   HC    120.001
   9    3   18   C3   N3   HC    120.001
   5    4    6   C3   C3   C3    119.998
   5    4    7   C3   C3   C3    120.001
   5    4   10   C3   C3   HC    179.974
   6    4    7   C3   C3   C3    120.001
   6    4   10   C3   C3   HC     60.002
   7    4   10   C3   C3   HC     59.999
   3    5    4   N3   C3   C3    120.001
   3    5    8   N3   C3   C2    120.001
   3    5   11   N3   C3   HC     59.999
   4    5    8   C3   C3   C2    119.998
   4    5   11   C3   C3   HC    179.974
   8    5   11   C2   C3   HC     60.002
   4    6   12   C3   C3   HC     89.996
   4    6   13   C3   C3   HC    179.974
   4    6   14   C3   C3   HC     90.004
  12    6   13   HC   C3   HC     90.000
  12    6   14   HC   C3   HC    179.974
  13    6   14   HC   C3   HC     90.000
   4    7   15   C3   C3   HC     90.001
   4    7   16   C3   C3   HC    179.974
   4    7   17   C3   C3   HC     89.999
  15    7   16   HC   C3   HC     90.000
  15    7   17   HC   C3   HC    179.974
  16    7   17   HC   C3   HC     90.000
   1    8    2   O3   C2   O2    120.001
   1    8    5   O3   C2   C3    120.001
   2    8    5   O2   C2   C3    119.998
   3    9   19   N3   C3   HC     90.001
   3    9   20   N3   C3   HC    179.974
   3    9   21   N3   C3   HC     89.999
  19    9   20   HC   C3   HC     90.000
  19    9   21   HC   C3   HC    179.974
  20    9   21   HC   C3   HC     90.000


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


CHIRAL ATOMS
  11    5    8    2      0.026