3-[(4-methylphenyl)formamido]propanoic acid

• ChemBase ID: 307746
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(c1ccc(cc1)C)NCCC(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)C)NCCC(=O)O
• InChI: InChI=1S/C11H13NO3/c1-8-2-4-9(5-3-8)11(15)12-7-6-10(13)14/h2-5H,6-7H2,1H3,(H,12,15)(H,13,14)
• InChIKey: MGMCLJIRNXMSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(4-methylphenyl)formamido]propanoic acid
• Synonyms: N-(4-methylbenzoyl)-beta-alanine

Database IDs

• CAS Number: 446828-78-0
• MDL Number: MFCD03011461

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22127603
• LogD (pH = 7.4): -1.8757381
• Log P: 1.2759796
• Molar Refractivity: 55.8583 cm^3
• Polarizability: 20.991194 Å^3
• Polar Surface Area: 66.4 Å^2