(2S)-2-(methylamino)propanoic acid

• ChemBase ID: 158257
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: C[C@@H](C(=O)O)NC
• Canonical SMILES: C[C@@H](C(=O)O)NC
• InChI: InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
• InChIKey: GDFAOVXKHJXLEI-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methylamino)propanoic acid
• IUPAC Traditional name: N-methylalanine
• Synonyms: N-Methyl-L-aminopropanoic acid; N-Methyl-L-alanine; N-Methyl-L-alanine; N-甲基-L-丙氨酸

Database IDs

• CAS Number: 3913-67-5
• MDL Number: MFCD00037241
• Beilstein Number: 1720922
• PubChem SID: 24845362; 162252393
• PubChem CID: 5288725

CALCULATED PROPERTIES

• Acid pKa: 2.1621037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6176062
• LogD (pH = 7.4): -2.6178064
• Log P: -2.617503
• Molar Refractivity: 25.2719 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC); 97%; 98%
• Empirical Formula (Hill Notation): C4H9NO2