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

• ChemBase ID: 27589
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C12H13NO4/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(16)17/h2-4,7H,5-6H2,1H3,(H,13,15)(H,16,17)
• InChIKey: NORCWPAHFOSSOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01055653
• PubChem SID: 160990896
• PubChem CID: 722024

CALCULATED PROPERTIES

• Acid pKa: 3.7278504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1784325
• LogD (pH = 7.4): -2.7005713
• Log P: 0.59346646
• Molar Refractivity: 62.2171 cm^3
• Polarizability: 23.193693 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