4-({3-[(propan-2-yl)carbamoyl]phenyl}carbamoyl)butanoic acid

• ChemBase ID: 23663
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C(=O)(NC(C)C)c1cc(NC(=O)CCCC(=O)O)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)NC(=O)CCCC(=O)O)C
• InChI: InChI=1S/C15H20N2O4/c1-10(2)16-15(21)11-5-3-6-12(9-11)17-13(18)7-4-8-14(19)20/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)
• InChIKey: DAQDAPQJZVHTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[(propan-2-yl)carbamoyl]phenyl}carbamoyl)butanoic acid
• IUPAC Traditional name: 4-{[3-(isopropylcarbamoyl)phenyl]carbamoyl}butanoic acid
• Synonyms: 5-{3-[(Isopropylamino)carbonyl]anilino}-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD09437537
• PubChem SID: 160986970
• PubChem CID: 17197443

CALCULATED PROPERTIES

• Acid pKa: 3.916839
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.26139706
• LogD (pH = 7.4): -1.8767314
• Log P: 1.328087
• Molar Refractivity: 79.5578 cm^3
• Polarizability: 29.650434 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false