4-[(3-acetylphenyl)carbamoyl]butanoic acid

• ChemBase ID: 27590
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: c1(C(=O)C)cc(NC(=O)CCCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CCCC(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C13H15NO4/c1-9(15)10-4-2-5-11(8-10)14-12(16)6-3-7-13(17)18/h2,4-5,8H,3,6-7H2,1H3,(H,14,16)(H,17,18)
• InChIKey: CINJNHPIIVNRPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-acetylphenyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(3-acetylphenyl)carbamoyl]butanoic acid
• Synonyms: 5-[(3-Acetylphenyl)amino]-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD00157633
• PubChem SID: 160990897
• PubChem CID: 4069151

CALCULATED PROPERTIES

• Acid pKa: 3.9350798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5338667
• LogD (pH = 7.4): -2.1570797
• Log P: 1.0380352
• Molar Refractivity: 66.8181 cm^3
• Polarizability: 25.023415 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false