Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01100047
Common Name2S-Amino-3S-methylpentanoic acid
Systematic Name2S-Amino-3S-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]
PubChem CID6306
HMDB IDHMDB0000172
InChIKeyAGPKZVBTJJNPAG-WHFBIAKZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
SMILESC([C@@H](N)[C@@H](C)CC)(=O)O
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