2-acetamidopropanoic acid

• ChemBase ID: 17968
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: O=C(C(C)NC(=O)C)O
• Canonical SMILES: CC(=O)NC(C(=O)O)C
• InChI: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)
• InChIKey: KTHDTJVBEPMMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamidopropanoic acid
• IUPAC Traditional name: 2-acetamidopropionic acid
• Synonyms: N-Acetyl-DL-alanine

Database IDs

• CAS Number: 1115-69-1
• MDL Number: MFCD00037238
• PubChem SID: 160981275
• PubChem CID: 7345

CALCULATED PROPERTIES

• Acid pKa: 3.889229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3759453
• LogD (pH = 7.4): -3.9789882
• Log P: -0.7598647
• Molar Refractivity: 29.9411 cm^3
• Polarizability: 11.793255 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-139°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: 98%