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

• ChemBase ID: 268324
• Molecular Formular: C12H16N2O5S
• Molecular Mass: 300.33084
• Monoisotopic Mass: 300.07799262
• SMILES: S(=O)(=O)(NC(CC(=O)N)C(=O)O)c1cc(c(cc1)C)C
• Canonical SMILES: NC(=O)CC(C(=O)O)NS(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H16N2O5S/c1-7-3-4-9(5-8(7)2)20(18,19)14-10(12(16)17)6-11(13)15/h3-5,10,14H,6H2,1-2H3,(H2,13,15)(H,16,17)
• InChIKey: NQUGTHZFNYYWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-2-(3,4-dimethylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-carbamoyl-2-(3,4-dimethylbenzenesulfonamido)propanoic acid
• Synonyms: 3-carbamoyl-2-[(3,4-dimethylbenzene)sulfonamido]propanoic acid

Database IDs

• MDL Number: MFCD13357477
• PubChem SID: 164324234
• PubChem CID: 43084161

CALCULATED PROPERTIES

• Acid pKa: 3.2171133
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8334191
• LogD (pH = 7.4): -3.0149515
• Log P: 0.42778847
• Molar Refractivity: 71.6311 cm^3
• Polarizability: 28.361889 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.492

Product Information

• Purity: 95%