4-methanesulfonyl-2-(phenylformamido)butanoic acid

• ChemBase ID: 250177
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: S(=O)(=O)(CCC(NC(=O)c1ccccc1)C(=O)O)C
• Canonical SMILES: O=C(c1ccccc1)NC(C(=O)O)CCS(=O)(=O)C
• InChI: InChI=1S/C12H15NO5S/c1-19(17,18)8-7-10(12(15)16)13-11(14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: YVZWIGYDBXKHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-(phenylformamido)butanoic acid
• IUPAC Traditional name: 4-methanesulfonyl-2-(phenylformamido)butanoic acid
• Synonyms: 2-(benzoylamino)-4-(methylsulfonyl)butanoic acid

Database IDs

• CAS Number: 115527-63-4
• MDL Number: MFCD07339553
• PubChem SID: 164306087
• PubChem CID: 13946286

CALCULATED PROPERTIES

• Acid pKa: 3.2841258
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7207758
• LogD (pH = 7.4): -3.9522653
• Log P: -0.522846
• Molar Refractivity: 69.2094 cm^3
• Polarizability: 27.17481 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): -1.009

Product Information

• Purity: 95%; 98%