3-{[(2,2-dimethylpropyl)carbamoyl]amino}benzoic acid

• ChemBase ID: 278595
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)NCC(C)(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)O)NCC(C)(C)C
• InChI: InChI=1S/C13H18N2O3/c1-13(2,3)8-14-12(18)15-10-6-4-5-9(7-10)11(16)17/h4-7H,8H2,1-3H3,(H,16,17)(H2,14,15,18)
• InChIKey: OGNNPDLSNPDATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,2-dimethylpropyl)carbamoyl]amino}benzoic acid
• IUPAC Traditional name: 3-{[(2,2-dimethylpropyl)carbamoyl]amino}benzoic acid
• Synonyms: 3-{[(2,2-dimethylpropyl)carbamoyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD13220081
• PubChem SID: 164334505
• PubChem CID: 53535657

CALCULATED PROPERTIES

• Acid pKa: 3.915864
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.79056513
• LogD (pH = 7.4): -0.8243498
• Log P: 2.3809736
• Molar Refractivity: 69.8929 cm^3
• Polarizability: 26.054295 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.046

Product Information

• Purity: 95%