2-benzenesulfonamido-3-methylbutanoic acid

• ChemBase ID: 233550
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1ccccc1
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C11H15NO4S/c1-8(2)10(11(13)14)12-17(15,16)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3,(H,13,14)
• InChIKey: AGDVYAPPQUVBHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzenesulfonamido-3-methylbutanoic acid
• IUPAC Traditional name: 2-benzenesulfonamido-3-methylbutanoic acid
• Synonyms: 3-methyl-2-[(phenylsulfonyl)amino]butanoic acid

Database IDs

• CAS Number: 85849-94-1
• MDL Number: MFCD00175041
• PubChem SID: 164289460
• PubChem CID: 2731158

CALCULATED PROPERTIES

• Acid pKa: 3.2055576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5348834
• LogD (pH = 7.4): -1.7079054
• Log P: 1.7371954
• Molar Refractivity: 62.6867 cm^3
• Polarizability: 25.383745 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%