2-(3,4-dimethylbenzenesulfonamido)-3-methylbutanoic acid

• ChemBase ID: 238421
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1cc(c(cc1)C)C
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C13H19NO4S/c1-8(2)12(13(15)16)14-19(17,18)11-6-5-9(3)10(4)7-11/h5-8,12,14H,1-4H3,(H,15,16)
• InChIKey: VCLPOYKTLXKPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylbenzenesulfonamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(3,4-dimethylbenzenesulfonamido)-3-methylbutanoic acid
• Synonyms: 2-{[(3,4-dimethylphenyl)sulfonyl]amino}-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD05148219
• PubChem SID: 164294331
• PubChem CID: 3847496

CALCULATED PROPERTIES

• Acid pKa: 3.446034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.720542
• LogD (pH = 7.4): -0.62712866
• Log P: 2.764038
• Molar Refractivity: 72.7691 cm^3
• Polarizability: 28.895992 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.093

Product Information

• Purity: 95%