(2S)-3-amino-2-methylpropanoic acid

• ChemBase ID: 293069
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: O=C(O)[C@@H](C)CN
• Canonical SMILES: C[C@H](C(=O)O)CN
• InChI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
• InChIKey: QCHPKSFMDHPSNR-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-amino-2-methylpropanoic acid
• IUPAC Traditional name: (+)-α-methyl-β-alanine
• Synonyms: (S)-3-Amino-2-methylpropanoic acid

Database IDs

• CAS Number: 4249-19-8
• PubChem SID: 180678600
• PubChem CID: 439434

CALCULATED PROPERTIES

• Acid pKa: 4.174954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6465561
• LogD (pH = 7.4): -2.6306484
• Log P: -2.6306787
• Molar Refractivity: 25.2773 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%