2-{[4-(tert-butylcarbamoyl)phenyl]carbamoyl}benzoic acid

• ChemBase ID: 23621
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1ccc(C(=O)NC(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccccc1C(=O)O)NC(C)(C)C
• InChI: InChI=1S/C19H20N2O4/c1-19(2,3)21-16(22)12-8-10-13(11-9-12)20-17(23)14-6-4-5-7-15(14)18(24)25/h4-11H,1-3H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: DJMYZBCOQWOVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(tert-butylcarbamoyl)phenyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[4-(tert-butylcarbamoyl)phenyl]carbamoyl}benzoic acid
• Synonyms: 2-({4-[(tert-Butylamino)carbonyl]anilino}carbonyl) benzoic acid

Database IDs

• MDL Number: MFCD09439776
• PubChem SID: 160986928
• PubChem CID: 17199442

CALCULATED PROPERTIES

• Acid pKa: 2.9105108
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.30739674
• LogD (pH = 7.4): -0.63337314
• Log P: 2.8509896
• Molar Refractivity: 96.6284 cm^3
• Polarizability: 35.476574 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