3-methyl-2-[(E)-2-phenylethenesulfonamido]butanoic acid

• ChemBase ID: 233557
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)/C=C/c1ccccc1
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C13H17NO4S/c1-10(2)12(13(15)16)14-19(17,18)9-8-11-6-4-3-5-7-11/h3-10,12,14H,1-2H3,(H,15,16)/b9-8+
• InChIKey: ZGJMBMFAJNOKNF-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[(E)-2-phenylethenesulfonamido]butanoic acid
• IUPAC Traditional name: 3-methyl-2-[(E)-2-phenylethenesulfonamido]butanoic acid
• Synonyms: 3-methyl-2-({[2-phenylvinyl]sulfonyl}amino)butanoic acid

Database IDs

• MDL Number: MFCD00425838
• PubChem SID: 164289467
• PubChem CID: 5754379

CALCULATED PROPERTIES

• Acid pKa: 3.595266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.058268387
• LogD (pH = 7.4): -1.3856058
• Log P: 1.9581561
• Molar Refractivity: 72.4632 cm^3
• Polarizability: 28.902494 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.743

Product Information

• Purity: 95%