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

• ChemBase ID: 34824
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19)
• InChIKey: CGRCVIZBNRUWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(4-methylbenzenesulfonamido)-3-phenylpropanoic acid
• Synonyms: 2-{[(4-Methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid; N-(p-Toluenesulfonyl)-L-phenylalanine

Database IDs

• CAS Number: 13505-32-3
• MDL Number: MFCD00063148
• PubChem SID: 160998131
• PubChem CID: 309599

CALCULATED PROPERTIES

• Acid pKa: 3.4010522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.93287545
• LogD (pH = 7.4): -0.3835887
• Log P: 3.019448
• Molar Refractivity: 83.3513 cm^3
• Polarizability: 33.01164 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%