2-({3-[(butan-2-yl)carbamoyl]phenyl}carbamoyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 23678
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)Nc1cc(C(=O)NC(CC)C)ccc1
• Canonical SMILES: CCC(NC(=O)c1cccc(c1)NC(=O)C1CCCCC1C(=O)O)C
• InChI: InChI=1S/C19H26N2O4/c1-3-12(2)20-17(22)13-7-6-8-14(11-13)21-18(23)15-9-4-5-10-16(15)19(24)25/h6-8,11-12,15-16H,3-5,9-10H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: KJLJHAIVPDONBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(butan-2-yl)carbamoyl]phenyl}carbamoyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-({3-[(sec-butyl)carbamoyl]phenyl}carbamoyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-({3-[(sec-Butylamino)carbonyl]anilino}carbonyl)-cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD09439159
• PubChem SID: 160986985
• PubChem CID: 17198823

CALCULATED PROPERTIES

• Acid pKa: 3.912822
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.32406
• LogD (pH = 7.4): -0.28950894
• Log P: 2.9174247
• Molar Refractivity: 96.0296 cm^3
• Polarizability: 36.26592 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