3-[(2-acetylphenyl)carbamoyl]propanoic acid

• ChemBase ID: 57341
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C(=O)(CCC(=O)O)Nc1c(cccc1)C(=O)C
• Canonical SMILES: OC(=O)CCC(=O)Nc1ccccc1C(=O)C
• InChI: InChI=1S/C12H13NO4/c1-8(14)9-4-2-3-5-10(9)13-11(15)6-7-12(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,16,17)
• InChIKey: AJFVLYLOGPQKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-acetylphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2-acetylphenyl)carbamoyl]propanoic acid
• Synonyms: 4-[(2-Acetylphenyl)amino]-4-oxobutanoic acid

Database IDs

• CAS Number: 41242-37-9
• MDL Number: MFCD01751603
• PubChem SID: 162062104
• PubChem CID: 3027728

CALCULATED PROPERTIES

• Acid pKa: 3.9469209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3170377
• LogD (pH = 7.4): -1.945254
• Log P: 1.2434665
• Molar Refractivity: 62.2171 cm^3
• Polarizability: 23.195177 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false