2-[(4-tert-butylphenyl)formamido]-3-methylbutanoic acid

• ChemBase ID: 228377
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: N(C(=O)c1ccc(C(C)(C)C)cc1)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C16H23NO3/c1-10(2)13(15(19)20)17-14(18)11-6-8-12(9-7-11)16(3,4)5/h6-10,13H,1-5H3,(H,17,18)(H,19,20)
• InChIKey: RHXSPRBJLXYTDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-tert-butylphenyl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(4-tert-butylphenyl)formamido]-3-methylbutanoic acid
• Synonyms: 2-(4-tert-Butyl-benzoylamino)-3-methyl-butyric acid

Database IDs

• MDL Number: MFCD02915949
• PubChem SID: 164284287
• PubChem CID: 2770856

CALCULATED PROPERTIES

• Acid pKa: 3.5728505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6052833
• LogD (pH = 7.4): 0.17452538
• Log P: 3.5268612
• Molar Refractivity: 78.2731 cm^3
• Polarizability: 30.167967 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.937

Product Information

• Purity: 95%