2-[(4-tert-butylphenyl)formamido]-4-methanesulfonylbutanoic acid

• ChemBase ID: 251590
• Molecular Formular: C16H23NO5S
• Molecular Mass: 341.42252
• Monoisotopic Mass: 341.12969384
• SMILES: S(=O)(=O)(CCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O)C
• Canonical SMILES: OC(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)CCS(=O)(=O)C
• InChI: InChI=1S/C16H23NO5S/c1-16(2,3)12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-23(4,21)22/h5-8,13H,9-10H2,1-4H3,(H,17,18)(H,19,20)
• InChIKey: NUHXLIGAMZXDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-tert-butylphenyl)formamido]-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: 2-[(4-tert-butylphenyl)formamido]-4-methanesulfonylbutanoic acid
• Synonyms: 2-[(4-tert-butylbenzoyl)amino]-4-(methylsulfonyl)butanoic acid

Database IDs

• MDL Number: MFCD09040348
• PubChem SID: 164307500
• PubChem CID: 16226912

CALCULATED PROPERTIES

• Acid pKa: 3.1561427
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2962202
• LogD (pH = 7.4): -2.4306417
• Log P: 1.0222104
• Molar Refractivity: 87.8753 cm^3
• Polarizability: 34.407265 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.817

Product Information

• Purity: 95%