2-{[4-(2-methylpropanamido)phenyl]carbamoyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 23668
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)Nc1ccc(NC(=O)C(C)C)cc1
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1)NC(=O)C1CCCCC1C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-11(2)16(21)19-12-7-9-13(10-8-12)20-17(22)14-5-3-4-6-15(14)18(23)24/h7-11,14-15H,3-6H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: ZRYUGWZGHJPHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-methylpropanamido)phenyl]carbamoyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-{[4-(2-methylpropanamido)phenyl]carbamoyl}cyclohexane-1-carboxylic acid
• Synonyms: 2-{[4-(Isobutyrylamino)anilino]-carbonyl}cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD09428071
• PubChem SID: 160986975
• PubChem CID: 17187917

CALCULATED PROPERTIES

• Acid pKa: 4.1286354
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.641992
• LogD (pH = 7.4): -0.052285023
• Log P: 3.0284355
• Molar Refractivity: 92.4275 cm^3
• Polarizability: 34.631386 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false