4-{[4-(tert-butylcarbamoyl)phenyl]carbamoyl}butanoic acid

• ChemBase ID: 32212
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(NC(C)(C)C)c1ccc(NC(=O)CCCC(=O)O)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NC(C)(C)C)CCCC(=O)O
• InChI: InChI=1S/C16H22N2O4/c1-16(2,3)18-15(22)11-7-9-12(10-8-11)17-13(19)5-4-6-14(20)21/h7-10H,4-6H2,1-3H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: CRVDVDZUPQSXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(tert-butylcarbamoyl)phenyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[4-(tert-butylcarbamoyl)phenyl]carbamoyl}butanoic acid
• Synonyms: 5-{4-[(tert-Butylamino)carbonyl]anilino}-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD06092174
• PubChem SID: 160995519
• PubChem CID: 23722992

CALCULATED PROPERTIES

• Acid pKa: 3.9835434
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.08334933
• LogD (pH = 7.4): -1.5597847
• Log P: 1.6086636
• Molar Refractivity: 84.196 cm^3
• Polarizability: 31.48216 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