3-[(tert-butylcarbamoyl)amino]-4-methylbenzoic acid

• ChemBase ID: 278539
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1C)NC(C)(C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)C(=O)O)NC(C)(C)C
• InChI: InChI=1S/C13H18N2O3/c1-8-5-6-9(11(16)17)7-10(8)14-12(18)15-13(2,3)4/h5-7H,1-4H3,(H,16,17)(H2,14,15,18)
• InChIKey: XNVRSWHOFQEQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butylcarbamoyl)amino]-4-methylbenzoic acid
• IUPAC Traditional name: 3-[(tert-butylcarbamoyl)amino]-4-methylbenzoic acid
• Synonyms: 3-[(tert-butylcarbamoyl)amino]-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD11538452
• PubChem SID: 164334449
• PubChem CID: 28785926

CALCULATED PROPERTIES

• Acid pKa: 4.125163
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.93629986
• LogD (pH = 7.4): -0.75690234
• Log P: 2.3260508
• Molar Refractivity: 70.5974 cm^3
• Polarizability: 25.980112 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 336 - 338°C
• Hydrophobicity(logP): 2.366

Product Information

• Purity: 95%