4-methanesulfonyl-2-[(3-methylphenyl)formamido]butanoic acid

• ChemBase ID: 251587
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: S(=O)(=O)(CCC(NC(=O)c1cc(ccc1)C)C(=O)O)C
• Canonical SMILES: OC(=O)C(NC(=O)c1cccc(c1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C13H17NO5S/c1-9-4-3-5-10(8-9)12(15)14-11(13(16)17)6-7-20(2,18)19/h3-5,8,11H,6-7H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: BNZMWIGCXULVPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-[(3-methylphenyl)formamido]butanoic acid
• IUPAC Traditional name: 4-methanesulfonyl-2-[(3-methylphenyl)formamido]butanoic acid
• Synonyms: 2-[(3-methylbenzoyl)amino]-4-(methylsulfonyl)butanoic acid

Database IDs

• MDL Number: MFCD09040347
• PubChem SID: 164307497
• PubChem CID: 16226909

CALCULATED PROPERTIES

• Acid pKa: 3.3946393
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.102176
• LogD (pH = 7.4): -3.4137025
• Log P: -0.009424569
• Molar Refractivity: 74.2506 cm^3
• Polarizability: 28.926235 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 239°C
• Hydrophobicity(logP): -0.51

Product Information

• Purity: 95%