4-carbamoyl-2-(4-methoxybenzenesulfonamido)butanoic acid

• ChemBase ID: 228638
• Molecular Formular: C12H16N2O6S
• Molecular Mass: 316.33024
• Monoisotopic Mass: 316.07290724
• SMILES: S(=O)(=O)(NC(C(=O)O)CCC(=O)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NC(C(=O)O)CCC(=O)N
• InChI: InChI=1S/C12H16N2O6S/c1-20-8-2-4-9(5-3-8)21(18,19)14-10(12(16)17)6-7-11(13)15/h2-5,10,14H,6-7H2,1H3,(H2,13,15)(H,16,17)
• InChIKey: WRHJLQNUJNCDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-(4-methoxybenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-carbamoyl-2-(4-methoxybenzenesulfonamido)butanoic acid
• Synonyms: 4-Carbamoyl-2-(4-methoxy-benzenesulfonylamino)-butyric acid

Database IDs

• MDL Number: MFCD03147413
• PubChem SID: 164284548
• PubChem CID: 3856223

CALCULATED PROPERTIES

• Acid pKa: 2.8234658
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.088549
• LogD (pH = 7.4): -3.960575
• Log P: -0.46806437
• Molar Refractivity: 72.7669 cm^3
• Polarizability: 29.242609 Å^3
• Polar Surface Area: 135.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -0.313

Product Information

• Purity: 95%