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

• ChemBase ID: 178790
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: [C@H](NS(=O)(=O)c1ccc(cc1)C)(C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H](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)/t11-/m0/s1
• InChIKey: ZYFUNXTYNIYYJI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoic acid
• Synonyms: N-[(4-Methylphenyl)sulfonyl]-D-valine; N-Tosyl-(R)-valine; (2R)-3-Methyl-2-[[(4-methylphenyl)sulfonyl]amino]butanoic Acid; Tosyl-D-valine; (2S)-3-methyl-2-{[(4-methylphenyl)sulfonyl]amino}butanoic acid

Database IDs

• CAS Number: 68005-71-0
• MDL Number: MFCD06661223
• PubChem SID: 164234700
• PubChem CID: 2249310

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

• Apperance: White Solid
• Melting Point: 136-138°C
• Hydrophobicity(logP): 2.424

Product Information

• Purity: 95%