Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01100050
Common Name(S)-b-amino-isobutyric acid
Systematic Name2S-methyl-3-amino-propanoic acid
Synonyms-
Exact Mass
103.0633 (neutral)    Calculate m/z:
FormulaC4H9NO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassAmino fatty acids [FA0110]
Alternative ClassesBranched fatty acids[FA0102]
PubChem CID439434
KEGG IDC03284
HMDB IDHMDB0002166
CHEBI ID33094
InChIKeyQCHPKSFMDHPSNR-VKHMYHEASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Click to highlight InChI
SMILES
C(=O)(O)[C@@H](C)CN
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
103.70Topological Polar
Surface Area
63.32Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP-0.05Molar
Refractivity
26.34