3-phenyl-2-(2,3,5,6-tetramethylbenzenesulfonamido)propanoic acid

• ChemBase ID: 297235
• Molecular Formular: C19H23NO4S
• Molecular Mass: 361.45522
• Monoisotopic Mass: 361.13477922
• SMILES: Cc1cc(c(c(c1C)S(=O)(=O)NC(Cc1ccccc1)C(=O)O)C)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1c(C)c(C)cc(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C19H23NO4S/c1-12-10-13(2)15(4)18(14(12)3)25(23,24)20-17(19(21)22)11-16-8-6-5-7-9-16/h5-10,17,20H,11H2,1-4H3,(H,21,22)
• InChIKey: STQXOMYIGNWPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-(2,3,5,6-tetramethylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-phenyl-2-(2,3,5,6-tetramethylbenzenesulfonamido)propanoic acid
• Synonyms: N-(2,3,5,6-Tetramethylphenylsulfonyl)-DL-phenylalanine; N-(2,3,5,6-四甲基苯基磺酰基)苯基丙氨酸

Database IDs

• MDL Number: MFCD02329507
• PubChem SID: 180682766
• PubChem CID: 3308469

CALCULATED PROPERTIES

• Acid pKa: 3.673737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7355325
• LogD (pH = 7.4): 1.2436297
• Log P: 4.559712
• Molar Refractivity: 98.4749 cm^3
• Polarizability: 38.298023 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-150°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%