4-(N-methylacetamido)butanoic acid

• ChemBase ID: 248529
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(N(CCCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCCN(C(=O)C)C
• InChI: InChI=1S/C7H13NO3/c1-6(9)8(2)5-3-4-7(10)11/h3-5H2,1-2H3,(H,10,11)
• InChIKey: WTJQWZDNSPLETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(N-methylacetamido)butanoic acid
• IUPAC Traditional name: 4-(N-methylacetamido)butanoic acid
• Synonyms: 4-(N-methylacetamido)butanoic acid

Database IDs

• MDL Number: MFCD11104056
• PubChem SID: 164304439
• PubChem CID: 19900399

CALCULATED PROPERTIES

• Acid pKa: 4.5909853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5377551
• LogD (pH = 7.4): -3.3132958
• Log P: -0.57927895
• Molar Refractivity: 39.7983 cm^3
• Polarizability: 15.423447 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): -0.309

Product Information

• Purity: 95%