4-methyl-2-(2,3,5,6-tetramethylbenzenesulfonamido)pentanoic acid

• ChemBase ID: 297221
• Molecular Formular: C16H25NO4S
• Molecular Mass: 327.439
• Monoisotopic Mass: 327.15042929
• SMILES: Cc1cc(c(c(c1C)S(=O)(=O)NC(CC(C)C)C(=O)O)C)C
• Canonical SMILES: CC(CC(C(=O)O)NS(=O)(=O)c1c(C)c(C)cc(c1C)C)C
• InChI: InChI=1S/C16H25NO4S/c1-9(2)7-14(16(18)19)17-22(20,21)15-12(5)10(3)8-11(4)13(15)6/h8-9,14,17H,7H2,1-6H3,(H,18,19)
• InChIKey: HEPWIDOXUHHEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(2,3,5,6-tetramethylbenzenesulfonamido)pentanoic acid
• IUPAC Traditional name: 4-methyl-2-(2,3,5,6-tetramethylbenzenesulfonamido)pentanoic acid
• Synonyms: N-(2,3,5,6-Tetramethylphenylsulfonyl)leucine; N-(2,3,5,6-二甲基苯基磺酰基)亮氨酸

Database IDs

• MDL Number: MFCD05148301
• PubChem SID: 180682752
• PubChem CID: 44669179

CALCULATED PROPERTIES

• Acid pKa: 3.7280638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3858006
• LogD (pH = 7.4): 0.86332977
• Log P: 4.157496
• Molar Refractivity: 87.5295 cm^3
• Polarizability: 34.248306 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%, mixture of enantiomers