Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01100048
Common Name2-Amino-4-methylpentanoic acid
Systematic Name2-Amino-4-methylpentanoic acid
Synonyms-
Exact Mass
131.0946 (neutral)    Calculate m/z:
FormulaC6H13NO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassAmino fatty acids [FA0110]
Alternative ClassesBranched fatty acids[FA0102]
PubChem CID857
KEGG IDC16439
HMDB IDHMDB0062203
CHEBI ID25017
InChIKeyROHFNLRQFUQHCH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
Click to highlight InChI
SMILES
C(C(N)CC(C)C)(=O)O
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
138.30Topological Polar
Surface Area
63.32Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP0.73Molar
Refractivity
35.58