4-carbamoyl-2-(3,4-dimethylbenzenesulfonamido)butanoic acid

• ChemBase ID: 235658
• Molecular Formular: C13H18N2O5S
• Molecular Mass: 314.35742
• Monoisotopic Mass: 314.09364269
• SMILES: S(=O)(=O)(NC(C(=O)O)CCC(=O)N)c1cc(c(cc1)C)C
• Canonical SMILES: NC(=O)CCC(C(=O)O)NS(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C13H18N2O5S/c1-8-3-4-10(7-9(8)2)21(19,20)15-11(13(17)18)5-6-12(14)16/h3-4,7,11,15H,5-6H2,1-2H3,(H2,14,16)(H,17,18)
• InChIKey: NMXOUNKQTBTTJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-(3,4-dimethylbenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-carbamoyl-2-(3,4-dimethylbenzenesulfonamido)butanoic acid
• Synonyms: 5-amino-2-{[(3,4-dimethylphenyl)sulfonyl]amino}-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD05267035
• PubChem SID: 164291568
• PubChem CID: 3464299

CALCULATED PROPERTIES

• Acid pKa: 3.3081996
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4586443
• LogD (pH = 7.4): -2.7082605
• Log P: 0.7164497
• Molar Refractivity: 76.3861 cm^3
• Polarizability: 30.184351 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.357

Product Information

• Purity: 95%