3-(4-acetamidobenzenesulfonamido)propanoic acid

• ChemBase ID: 59890
• Molecular Formular: C11H14N2O5S
• Molecular Mass: 286.30426
• Monoisotopic Mass: 286.06234256
• SMILES: S(=O)(=O)(c1ccc(NC(=O)C)cc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C11H14N2O5S/c1-8(14)13-9-2-4-10(5-3-9)19(17,18)12-7-6-11(15)16/h2-5,12H,6-7H2,1H3,(H,13,14)(H,15,16)
• InChIKey: WJPNHFVXBVQRJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetamidobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(4-acetamidobenzenesulfonamido)propanoic acid
• Synonyms: N-{[4-(Acetylamino)phenyl]sulfonyl}-beta-alanine; 3-(4-acetamidophenylsulfonamido)propanoic acid; 3-({[4-(acetylamino)phenyl]sulfonyl}amino)propanoic acid

Database IDs

• CAS Number: 7478-88-8
• MDL Number: MFCD01140124
• PubChem SID: 162064653
• PubChem CID: 344574

CALCULATED PROPERTIES

• Acid pKa: 3.2427533
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4813848
• LogD (pH = 7.4): -3.682528
• Log P: -0.24434094
• Molar Refractivity: 68.7596 cm^3
• Polarizability: 26.672806 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 0.107

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%