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(2S)-2-aminopentanedioic acid
(2S)-2-aminopentanedioic acid ID: AN-23567
CAS:56-86-0
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)[C@@H](N)CCC(=O)O	33032
FORMULA: C5H9NO4
MASS: 147.1293
EXACT MASS: 147.0531578
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    1.7320     5.1962     0.0000 
   O   4    3.4641     1.7320     4.5826     0.0000 
   N   5    2.6458     3.6055     2.0000     3.6055     0.0000 
   C   6    2.0000     2.6457     2.6458     2.0000     1.7320     0.0000 
   C   7    1.7321     3.4641     1.7321     3.0000     1.0000     1.0000 
   C   8    3.0000     1.7320     3.4641     1.7320     2.0000     1.0000 
   C   9    1.0000     4.3589     1.0000     3.6056     1.7321     1.7321 
   C  10    3.6056     1.0000     4.3589     1.0000     3.0000     1.7320 
   H  11    2.1943     2.4059     3.1512     1.4332     2.3451     0.6200 
   H  12    1.4332     3.1512     2.4059     2.1944     2.0295     0.6200 
   H  13    1.8397     4.0130     1.2347     3.6200     0.8743     1.6200 
   H  14    2.9561     2.1829     3.1022     2.3451     1.4332     1.0812 
   H  15    3.5889     1.4155     3.8918     2.0295     2.1944     1.5968 
   H  16    3.1408     3.2069     2.6200     3.4849     0.6200     1.8396 
   H  17    2.8292     4.2100     1.7733     4.2100     0.6200     2.2901 
   H  18    0.6200     5.1927     1.8396     4.0130     3.1408     2.6200 
   H  19    5.0104     0.6200     5.7415     1.8396     4.2100     3.1407 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0001     2.6458     0.0000 
   C  10    2.6457     1.0000     3.4641     0.0000 
   H  11    1.5967     1.0813     2.1829     1.4156     0.0000 
   H  12    1.0812     1.5968     1.4155     2.1829     0.7971     0.0000 
   H  13    0.6200     2.2901     0.8744     3.2380     2.2128     1.6309 
   H  14    1.4155     0.6200     2.4059     1.5967     1.4515     1.6888 
   H  15    2.1829     0.6200     3.1513     1.0812     1.6889     2.2064 
   H  16    1.4157     1.7732     2.2901     2.7431     2.3980     2.2859 
   H  17    1.4158     2.6200     1.8397     3.6200     2.9097     2.4959 
   H  18    2.2901     3.6200     1.4157     4.2100     2.7951     2.0484 
   H  19    4.0130     2.2901     4.8708     1.4158     2.8161     3.5956 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.8777     0.0000 
   H  15    2.6726     0.7971     0.0000 
   H  16    1.4673     1.1541     1.7992     0.0000 
   H  17    1.0000     2.0484     2.7952     1.0739     0.0000 
   H  18    2.2901     3.5650     4.2080     3.6739     3.2380     0.0000 
   H  19    4.5801     2.7806     2.0284     3.8242     4.8185     5.6083 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   O   1   -0.4795342406
   O   2   -0.4806099666
   O   3   -0.2492540972
   O   4   -0.2510206931
   N   5   -0.3183904710
   C   6   -0.0173135850
   C   7    0.1037431338
   C   8    0.0466929450
   C   9    0.3217259825
   C  10    0.3047563670
   H  11    0.0290660875
   H  12    0.0290660875
   H  13    0.0573988942
   H  14    0.0378041713
   H  15    0.0378041713
   H  16    0.1189554297
   H  17    0.1189554297
   H  18    0.2951032015
   H  19    0.2950511525


BOND ANGLES
   9    1   18   C2   O3   HO    119.998
  10    2   19   C2   O3   HO    120.001
   7    5   16   C3   N3   HC    119.998
   7    5   17   C3   N3   HC    120.001
  16    5   17   HC   N3   HC    120.002
   7    6    8   C3   C3   C3    120.001
   7    6   11   C3   C3   HC    159.996
   7    6   12   C3   C3   HC     79.997
   8    6   11   C3   C3   HC     80.004
   8    6   12   C3   C3   HC    160.002
  11    6   12   HC   C3   HC     79.999
   5    7    6   N3   C3   C3    120.001
   5    7    9   N3   C3   C2    120.001
   5    7   13   N3   C3   HC     59.999
   6    7    9   C3   C3   C2    119.998
   6    7   13   C3   C3   HC    179.974
   9    7   13   C2   C3   HC     60.002
   6    8   10   C3   C3   C2    120.001
   6    8   14   C3   C3   HC     79.995
   6    8   15   C3   C3   HC    160.002
  10    8   14   C2   C3   HC    160.004
  10    8   15   C2   C3   HC     79.997
  14    8   15   HC   C3   HC     80.007
   1    9    3   O3   C2   O2    120.001
   1    9    7   O3   C2   C3    120.001
   3    9    7   O2   C2   C3    119.998
   2   10    4   O3   C2   O2    119.999
   2   10    8   O3   C2   C3    120.001
   4   10    8   O2   C2   C3    120.001


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


CHIRAL ATOMS
  15    8   10    4    179.974