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2-amino-4-hydroxy-3-methyl-pentanoic acid
2-amino-4-hydroxy-3-methyl-pentanoic acid ID: AN-27380
CAS:781658-23-9
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(C(C(N)C(=O)O)C)C	354197
FORMULA: C6H13NO3
MASS: 147.1723
EXACT MASS: 147.0895433
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3590     0.0000 
   O   3    3.6055     1.7321     0.0000 
   N   4    3.0000     2.0000     2.6457     0.0000 
   C   5    1.7321     2.6458     2.0000     1.7320     0.0000 
   C   6    1.0001     3.4641     2.9999     2.0000     1.0000     0.0000 
   C   7    2.6458     1.7321     1.7320     1.0000     1.0000     1.7320 
   C   8    2.0000     3.0000     1.7320     2.6457     1.0000     1.7320 
   C   9    1.7321     3.6055     3.6055     1.7320     1.7320     1.0000 
   C  10    3.4641     1.0001     1.0000     1.7320     1.7320     2.6457 
   H  11    1.0829     3.4601     2.5342     2.5045     0.8500     0.9341 
   H  12    0.9341     4.2217     3.8500     2.5343     1.8500     0.8501 
   H  13    2.0791     2.5045     2.5045     0.9341     0.9341     1.0828 
   H  14    1.4956     3.5505     2.3520     2.9083     1.1766     1.5200 
   H  15    2.3716     3.3533     1.8396     3.2380     1.6200     2.2901 
   H  16    2.5559     2.4825     1.1120     2.5121     1.1766     2.1114 
   H  17    2.1115     3.0148     3.1879     1.1120     1.5200     1.1766 
   H  18    2.2901     3.8242     4.0600     1.8396     2.2901     1.6200 
   H  19    1.5201     4.2047     4.0750     2.3520     2.1114     1.1766 
   H  20    3.6201     1.7732     2.8292     0.6201     2.2901     2.6200 
   H  21    2.7431     2.6200     3.1407     0.6200     1.8397     1.7732 
   H  22    0.6200     4.8708     4.2100     3.3533     2.2901     1.4158 
   H  23    4.8708     0.6200     1.8397     2.6200     3.1408     4.0130 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.0000     2.6457     0.0000 
   C  10    1.0000     2.0000     2.9999     0.0000 
   H  11    1.8500     0.9341     1.9294     2.5044     0.0000 
   H  12    2.5045     2.5045     0.9341     3.4601     1.6039     0.0000 
   H  13    0.8500     1.9294     1.1500     1.8500     1.6039     1.7321 
   H  14    2.1114     0.6200     2.5121     2.5558     0.5866     2.1611 
   H  15    2.2901     0.6200     3.2380     2.3715     1.4035     3.0073 
   H  16    1.5200     0.6200     2.9083     1.4955     1.4730     2.9400 
   H  17    1.4955     2.5121     0.6200     2.4824     1.9864     1.4731 
   H  18    2.3715     3.2380     0.6200     3.3532     2.5483     1.4036 
   H  19    2.5558     2.9083     0.6200     3.5504     2.0659     0.5866 
   H  20    1.4158     3.1408     2.2901     1.8397     3.0937     3.1328 
   H  21    1.4158     2.8292     1.2347     2.2900     2.4759     2.1244 
   H  22    3.1408     2.6200     1.8397     4.0130     1.7000     0.9071 
   H  23    2.2901     3.3533     4.2100     1.4158     3.9196     4.7939 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.0659     0.0000 
   H  15    2.5483     0.8768     0.0000 
   H  16    1.9864     1.2400     0.8768     0.0000 
   H  17    0.6870     2.5278     3.1297     2.6457     0.0000 
   H  18    1.5556     3.1297     3.8390     3.4558     0.8768     0.0000 
   H  19    1.7152     2.6457     3.4558     3.2688     1.2400     0.8768 
   H  20    1.5505     3.4625     3.7058     2.9171     1.6779     2.2901 
   H  21    0.9071     2.9660     3.4458     2.8250     0.6533     1.2347 
   H  22    2.4765     2.1060     2.9788     3.1721     2.3470     2.2901 
   H  23    3.0937     3.9391     3.6200     2.7823     3.6259     4.4422 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    2.9056     0.0000 
   H  21    1.8414     1.0739     0.0000 
   H  22    1.4245     3.9666     3.0000     0.0000 
   H  23    4.8031     2.3715     3.2400     5.4053     0.0000 



ATOMIC CHARGES
   O   1   -0.3917285009
   O   2   -0.4795270823
   O   3   -0.2492425488
   N   4   -0.3181185302
   C   5    0.0074748276
   C   6    0.0569302354
   C   7    0.1081651987
   C   8   -0.0581334800
   C   9   -0.0386309405
   C  10    0.3220652516
   H  11    0.0343301090
   H  12    0.0593613005
   H  13    0.0577442386
   H  14    0.0233821651
   H  15    0.0233821651
   H  16    0.0233821651
   H  17    0.0254514861
   H  18    0.0254514861
   H  19    0.0254514861
   H  20    0.1189642796
   H  21    0.1189642796
   H  22    0.2097770831
   H  23    0.2951033250


BOND ANGLES
   6    1   22   C3   O3   HO    120.000
  10    2   23   C2   O3   HO    120.000
   7    4   20   C3   N3   HC    119.997
   7    4   21   C3   N3   HC    120.002
  20    4   21   HC   N3   HC    120.001
   6    5    7   C3   C3   C3    119.999
   6    5    8   C3   C3   C3    120.001
   6    5   11   C3   C3   HC     60.001
   7    5    8   C3   C3   C3    120.001
   7    5   11   C3   C3   HC    179.974
   8    5   11   C3   C3   HC     59.999
   1    6    5   O3   C3   C3    120.001
   1    6    9   O3   C3   C3    119.998
   1    6   12   O3   C3   HC     59.995
   5    6    9   C3   C3   C3    120.001
   5    6   12   C3   C3   HC    179.974
   9    6   12   C3   C3   HC     60.003
   4    7    5   N3   C3   C3    120.001
   4    7   10   N3   C3   C2    120.001
   4    7   13   N3   C3   HC     59.999
   5    7   10   C3   C3   C2    119.999
   5    7   13   C3   C3   HC     60.001
  10    7   13   C2   C3   HC    179.974
   5    8   14   C3   C3   HC     90.000
   5    8   15   C3   C3   HC    179.974
   5    8   16   C3   C3   HC     90.000
  14    8   15   HC   C3   HC     90.000
  14    8   16   HC   C3   HC    179.974
  15    8   16   HC   C3   HC     90.000
   6    9   17   C3   C3   HC     90.000
   6    9   18   C3   C3   HC    179.974
   6    9   19   C3   C3   HC     90.000
  17    9   18   HC   C3   HC     90.000
  17    9   19   HC   C3   HC    179.974
  18    9   19   HC   C3   HC     90.000
   2   10    3   O3   C2   O2    119.998
   2   10    7   O3   C2   C3    120.001
   3   10    7   O2   C2   C3    120.001


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


CHIRAL ATOMS
  13    7   10    3    179.974
  13    7   10    3    179.974
  13    7   10    3    179.974