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

• ChemBase ID: 228669
• Molecular Formular: C12H16N2O5S
• Molecular Mass: 300.33084
• Monoisotopic Mass: 300.07799262
• SMILES: S(=O)(=O)(NC(C(=O)O)CCC(=O)N)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)CCC(=O)N
• InChI: InChI=1S/C12H16N2O5S/c1-8-2-4-9(5-3-8)20(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: YDNYEJZZJXFADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-(4-methylbenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-carbamoyl-2-(4-methylbenzenesulfonamido)butanoic acid
• Synonyms: 4-Carbamoyl-2-(toluene-4-sulfonylamino)-butyric acid

Database IDs

• CAS Number: 42749-49-5
• MDL Number: MFCD00422377
• PubChem SID: 164284579
• PubChem CID: 335056

CALCULATED PROPERTIES

• Acid pKa: 3.2003002
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.074011
• LogD (pH = 7.4): -3.2427528
• Log P: 0.20302828
• Molar Refractivity: 71.3449 cm^3
• Polarizability: 28.433893 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.092

Product Information

• Purity: 95%