2-(4-acetylbenzenesulfonamido)-3-carbamoylpropanoic acid

• ChemBase ID: 268323
• Molecular Formular: C12H14N2O6S
• Molecular Mass: 314.31436
• Monoisotopic Mass: 314.05725718
• SMILES: S(=O)(=O)(NC(CC(=O)N)C(=O)O)c1ccc(C(=O)C)cc1
• Canonical SMILES: NC(=O)CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H14N2O6S/c1-7(15)8-2-4-9(5-3-8)21(19,20)14-10(12(17)18)6-11(13)16/h2-5,10,14H,6H2,1H3,(H2,13,16)(H,17,18)
• InChIKey: QVGGIKOTVXGKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylbenzenesulfonamido)-3-carbamoylpropanoic acid
• IUPAC Traditional name: 2-(4-acetylbenzenesulfonamido)-3-carbamoylpropanoic acid
• Synonyms: 2-[(4-acetylbenzene)sulfonamido]-3-carbamoylpropanoic acid

Database IDs

• MDL Number: MFCD13354925
• PubChem SID: 164324233
• PubChem CID: 43080739

CALCULATED PROPERTIES

• Acid pKa: 2.6959932
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.7712383
• LogD (pH = 7.4): -4.5441422
• Log P: -1.0414068
• Molar Refractivity: 71.9515 cm^3
• Polarizability: 28.637865 Å^3
• Polar Surface Area: 143.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): -0.371

Product Information

• Purity: 95%