(2S)-2-(dimethylamino)propanoic acid

• ChemBase ID: 796520
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C(=O)([C@H](C)N(C)C)O
• Canonical SMILES: C[C@@H](C(=O)O)N(C)C
• InChI: InChI=1S/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/t4-/m0/s1
• InChIKey: QCYOIFVBYZNUNW-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(dimethylamino)propanoic acid
• IUPAC Traditional name: N,N-dimethyl-L-alanine
• Synonyms: (S)-2-(DiMethylaMino)propanoic acid

Database IDs

• CAS Number: 157431-09-9

CALCULATED PROPERTIES

• Acid pKa: 1.9615333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4928477
• LogD (pH = 7.4): -2.4937205
• Log P: -2.4928033
• Molar Refractivity: 30.5666 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%