2-{[3-(2,2-dimethylpropanamido)phenyl]carbamoyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 23677
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)Nc1cc(NC(=O)C(C)(C)C)ccc1
• Canonical SMILES: O=C(C1CCCCC1C(=O)O)Nc1cccc(c1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C19H26N2O4/c1-19(2,3)18(25)21-13-8-6-7-12(11-13)20-16(22)14-9-4-5-10-15(14)17(23)24/h6-8,11,14-15H,4-5,9-10H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)
• InChIKey: UJJJUWGCLMWZPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09444050
• PubChem SID: 160986984
• PubChem CID: 17204550

CALCULATED PROPERTIES

• Acid pKa: 4.1835103
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.250146
• LogD (pH = 7.4): 0.53984094
• Log P: 3.5844498
• Molar Refractivity: 96.9285 cm^3
• Polarizability: 36.466988 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