(2R)-3-amino-2-methylpropanoate

• ChemBase ID: 3111
• Molecular Formular: C4H8NO2-
• Molecular Mass: 102.11182
• Monoisotopic Mass: 102.0555035
• SMILES: C[C@H](CN)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)[C@@H](CN)C
• InChI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1
• InChIKey: QCHPKSFMDHPSNR-GSVOUGTGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-amino-2-methylpropanoate
• IUPAC Traditional name: β-amino isobutyrate
• Synonyms: Beta-Amino Isobutyrate

Database IDs

• PubChem SID: 160966555; 46508444
• PubChem CID: 5287787

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.174954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6465561
• LogD (pH = 7.4): -2.6306484
• Log P: -2.6306787
• Molar Refractivity: 36.1144 cm^3
• Polarizability: 10.06314 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.83
• LOG S: 0.67
• Solubility (Water): 5.67e+02 g/l

DETAILS

DrugBank - DB03432

Drug information: experimental