(2R)-2-[N-(4-fluorophenyl)4-methylbenzenesulfonamido]propanoic acid

• ChemBase ID: 15897
• Molecular Formular: C16H16FNO4S
• Molecular Mass: 337.3659432
• Monoisotopic Mass: 337.07840722
• SMILES: [C@@H](N(c1ccc(cc1)F)S(=O)(=O)c1ccc(cc1)C)(C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)O)C)c1ccc(cc1)F
• InChI: InChI=1S/C16H16FNO4S/c1-11-3-9-15(10-4-11)23(21,22)18(12(2)16(19)20)14-7-5-13(17)6-8-14/h3-10,12H,1-2H3,(H,19,20)/t12-/m1/s1
• InChIKey: PFZHVFHEFSHFKV-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[N-(4-fluorophenyl)4-methylbenzenesulfonamido]propanoic acid
• IUPAC Traditional name: (2R)-2-[N-(4-fluorophenyl)4-methylbenzenesulfonamido]propanoic acid
• Synonyms: N-(4-Fluorophenyl)-N-[(4-methylphenyl)-sulfonyl]alanine

Database IDs

• MDL Number: MFCD06800771
• PubChem SID: 160979204
• PubChem CID: 26188706

CALCULATED PROPERTIES

• Acid pKa: 3.2757747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1816385
• LogD (pH = 7.4): -0.043661866
• Log P: 3.387458
• Molar Refractivity: 83.623 cm^3
• Polarizability: 32.72793 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