2-[(4-methoxyphenyl)formamido]propanoic acid

• ChemBase ID: 45747
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(NC(C(=O)O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(C(=O)O)C
• InChI: InChI=1S/C11H13NO4/c1-7(11(14)15)12-10(13)8-3-5-9(16-2)6-4-8/h3-7H,1-2H3,(H,12,13)(H,14,15)
• InChIKey: RWJPONNMYFWDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)formamido]propanoic acid
• IUPAC Traditional name: 2-[(4-methoxyphenyl)formamido]propanoic acid
• Synonyms: N-(4-Methoxybenzoyl)alanine

Database IDs

• MDL Number: MFCD00706947
• PubChem SID: 162050510
• PubChem CID: 4067884

CALCULATED PROPERTIES

• Acid pKa: 3.208049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3331181
• LogD (pH = 7.4): -2.507383
• Log P: 0.9366385
• Molar Refractivity: 57.0748 cm^3
• Polarizability: 21.782457 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false