3-methyl-2-(4-methylbenzenesulfonamido)butanoic acid

• ChemBase ID: 230785
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C12H17NO4S/c1-8(2)11(12(14)15)13-18(16,17)10-6-4-9(3)5-7-10/h4-8,11,13H,1-3H3,(H,14,15)
• InChIKey: ZYFUNXTYNIYYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(4-methylbenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(4-methylbenzenesulfonamido)butanoic acid
• Synonyms: 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid

Database IDs

• MDL Number: MFCD00048328
• PubChem SID: 164286695
• PubChem CID: 285655

CALCULATED PROPERTIES

• Acid pKa: 3.3324053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09855214
• LogD (pH = 7.4): -1.1688033
• Log P: 2.2506168
• Molar Refractivity: 67.7279 cm^3
• Polarizability: 27.139345 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.644

Product Information

• Purity: 95%