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

• ChemBase ID: 23651
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(NC(CC)C)c1cc(NC(=O)CCCC(=O)O)ccc1
• Canonical SMILES: CCC(NC(=O)c1cccc(c1)NC(=O)CCCC(=O)O)C
• InChI: InChI=1S/C16H22N2O4/c1-3-11(2)17-16(22)12-6-4-7-13(10-12)18-14(19)8-5-9-15(20)21/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: YPXCDQBRURNULR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[(butan-2-yl)carbamoyl]phenyl}carbamoyl)butanoic acid
• IUPAC Traditional name: 4-({3-[(sec-butyl)carbamoyl]phenyl}carbamoyl)butanoic acid
• Synonyms: 5-{3-[(sec-Butylamino)carbonyl]anilino}-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD09439189
• PubChem SID: 160986958
• PubChem CID: 17198853

CALCULATED PROPERTIES

• Acid pKa: 3.9168289
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2611014
• LogD (pH = 7.4): -1.3542219
• Log P: 1.8506093
• Molar Refractivity: 84.0818 cm^3
• Polarizability: 31.482382 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false