(2S)-2-acetamido-4-methylpentanoate
  CDK    2/12/10,15:27

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  1  0  0  0 
  1  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  2  0  0  0  0 
  6 12  1  0  0  0  0 
M  CHG  1   7  -1
M  END
> <ID>
CHEBI:58270

> <NAME>
N-acetyl-L-leucinate

> <DEFINITION>
An N-acyl-L-α-amino acid anion that is the conjugate base of N-acetyl-L-leucine: major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
N-acetyl-L-leucine; N-acetyl-L-leucinate(1-); N-acetyl-L-leucinate anion; (2S)-2-acetamido-4-methylpentanoate

> <IUPAC_NAME>
N-acetyl-L-leucinate

> <FORMULA>
C8H14NO3

> <MASS>
172.20170

> <MONOISOTOPIC_MASS>
172.09792

> <CHARGE>
-1

> <SMILES>
CC(C)C[C@H](NC(C)=O)C([O-])=O

> <INCHI>
InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1

> <INCHIKEY>
WXNXCEHXYPACJF-ZETCQYMHSA-M

> <REAXYS_REGISTRY_NUMBER>
3665560

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