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

• ChemBase ID: 121341
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(NC(C)(C)C)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(NC(C)(C)C)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H16N2O3/c1-12(2,3)14-11(17)13-9-6-4-5-8(7-9)10(15)16/h4-7H,1-3H3,(H,15,16)(H2,13,14,17)
• InChIKey: LBDSQGPMOHWZSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11171982
• PubChem SID: 162215694
• PubChem CID: 310155

CALCULATED PROPERTIES

• Acid pKa: 3.9158556
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.22221294
• LogD (pH = 7.4): -1.3926985
• Log P: 1.8126292
• Molar Refractivity: 65.5562 cm^3
• Polarizability: 24.220558 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.427

Product Information

• Purity: 95%