(2R)-2-(N-phenyl4-methylbenzenesulfonamido)propanoic acid

• ChemBase ID: 15896
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: [C@@H](N(c1ccccc1)S(=O)(=O)c1ccc(cc1)C)(C)C(=O)O
• Canonical SMILES: OC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)C)c1ccccc1)C
• InChI: InChI=1S/C16H17NO4S/c1-12-8-10-15(11-9-12)22(20,21)17(13(2)16(18)19)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,18,19)/t13-/m1/s1
• InChIKey: TWADEBCIPVNACR-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(N-phenyl4-methylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: (2R)-2-(N-phenyl4-methylbenzenesulfonamido)propanoic acid
• Synonyms: N-[(4-Methylphenyl)sulfonyl]-N-phenylalanine

Database IDs

• MDL Number: MFCD06801079
• PubChem SID: 160979203
• PubChem CID: 26188704

CALCULATED PROPERTIES

• Acid pKa: 3.341365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1012255
• LogD (pH = 7.4): -0.17224921
• Log P: 3.2447562
• Molar Refractivity: 83.4066 cm^3
• Polarizability: 33.00443 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false