3-(N-methylacetamido)propanoic acid

• ChemBase ID: 12218
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C(=O)(CCN(C)C(=O)C)O
• Canonical SMILES: OC(=O)CCN(C(=O)C)C
• InChI: InChI=1S/C6H11NO3/c1-5(8)7(2)4-3-6(9)10/h3-4H2,1-2H3,(H,9,10)
• InChIKey: CUAUMKXJKVIJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(N-methylacetamido)propanoic acid
• IUPAC Traditional name: 3-(N-methylacetamido)propanoic acid
• Synonyms: 3-[Acetyl(methyl)amino]propanoic acid; 3-[Acetyl(methyl)amino]propionic acid; N-Acetyl-N-methyl-beta-alanine

Database IDs

• CAS Number: 58706-66-4
• MDL Number: MFCD04037898
• PubChem SID: 160975525
• PubChem CID: 541580

CALCULATED PROPERTIES

• Acid pKa: 4.4702516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9350891
• LogD (pH = 7.4): -3.700821
• Log P: -0.8679401
• Molar Refractivity: 35.0433 cm^3
• Polarizability: 13.605074 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-92°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false