2-{[4-(3-methylbutanamido)phenyl]carbamoyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 23680
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)Nc1ccc(NC(=O)CC(C)C)cc1
• Canonical SMILES: CC(CC(=O)Nc1ccc(cc1)NC(=O)C1CCCCC1C(=O)O)C
• InChI: InChI=1S/C19H26N2O4/c1-12(2)11-17(22)20-13-7-9-14(10-8-13)21-18(23)15-5-3-4-6-16(15)19(24)25/h7-10,12,15-16H,3-6,11H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: XXBHSYDLVRHPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3-methylbutanamido)phenyl]carbamoyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-{[4-(3-methylbutanamido)phenyl]carbamoyl}cyclohexane-1-carboxylic acid
• Synonyms: 2-({4-[(3-Methylbutanoyl)amino]anilino}carbonyl)-cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD09434129
• PubChem SID: 160986987
• PubChem CID: 17194001

CALCULATED PROPERTIES

• Acid pKa: 4.1288533
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8308009
• LogD (pH = 7.4): 0.13645673
• Log P: 3.217037
• Molar Refractivity: 97.0026 cm^3
• Polarizability: 36.466557 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false