2-[(tert-butylcarbamoyl)amino]benzoic acid

• ChemBase ID: 121342
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1(c(NC(=O)NC(C)(C)C)cccc1)C(=O)O
• Canonical SMILES: O=C(NC(C)(C)C)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C12H16N2O3/c1-12(2,3)14-11(17)13-9-7-5-4-6-8(9)10(15)16/h4-7H,1-3H3,(H,15,16)(H2,13,14,17)
• InChIKey: MMKBQJLJFWOKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butylcarbamoyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(tert-butylcarbamoyl)amino]benzoic acid
• Synonyms: 2-(3-(tert-butyl)ureido)benzoic acid

Database IDs

• PubChem SID: 162215695
• PubChem CID: 28786062

CALCULATED PROPERTIES

• Acid pKa: 3.5310633
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5008377
• LogD (pH = 7.4): -0.9032449
• Log P: 2.4626293
• Molar Refractivity: 65.5562 cm^3
• Polarizability: 24.222424 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true