Structure database (LMSD)

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LM IDLMFA01100054
Common Name3-amino-isobutanoic acid
Systematic Name3-amino-3-methyl-propionic 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 CID64956
KEGG IDC05145
HMDB IDHMDB0003911
CHEBI ID142590
InChIKeyQCHPKSFMDHPSNR-UHFFFAOYSA-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)
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SMILES
C(=O)(O)C(C)CN
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MS SpectraView MoNA MS spectra     
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