2-(4-aminobenzenesulfonamido)-3-phenylpropanoic acid

• ChemBase ID: 11015
• Molecular Formular: C15H16N2O4S
• Molecular Mass: 320.36354
• Monoisotopic Mass: 320.083078
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1ccccc1)c1ccc(N)cc1
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(cc1)N)Cc1ccccc1
• InChI: InChI=1S/C15H16N2O4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10,16H2,(H,18,19)
• InChIKey: AAWOKTGNZABRTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminobenzenesulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(4-aminobenzenesulfonamido)-3-phenylpropanoic acid
• Synonyms: 2-(4-Aminobenzenesulfonylamino)-3-phenyl-propionic acid

Database IDs

• CAS Number: 133978-59-3
• MDL Number: MFCD00836429
• PubChem SID: 160974322
• PubChem CID: 3112772

CALCULATED PROPERTIES

• Acid pKa: 3.4663637
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4383421
• LogD (pH = 7.4): -1.7329313
• Log P: 1.4097723
• Molar Refractivity: 83.0105 cm^3
• Polarizability: 32.405537 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false