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

• ChemBase ID: 69927
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: C(=O)([C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)O
• Canonical SMILES: OC(=O)[C@@H](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)/t15-/m0/s1
• InChIKey: CGRCVIZBNRUWLY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoic acid
• Synonyms: N-(p-Toluenesulfonyl)-L-phenylalanine

Database IDs

• CAS Number: 13505-32-3
• PubChem SID: 162035652
• PubChem CID: 99327

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+%