(2S)-3-methyl-2-(2,3,5,6-tetramethylbenzenesulfonamido)butanoic acid

• ChemBase ID: 297080
• Molecular Formular: C15H23NO4S
• Molecular Mass: 313.41242
• Monoisotopic Mass: 313.13477922
• SMILES: Cc1cc(c(c(c1C)S(=O)(=O)N[C@@H](C(C)C)C(=O)O)C)C
• Canonical SMILES: CC([C@@H](C(=O)O)NS(=O)(=O)c1c(C)c(C)cc(c1C)C)C
• InChI: InChI=1S/C15H23NO4S/c1-8(2)13(15(17)18)16-21(19,20)14-11(5)9(3)7-10(4)12(14)6/h7-8,13,16H,1-6H3,(H,17,18)/t13-/m0/s1
• InChIKey: FSSJWNVCOOWYHL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(2,3,5,6-tetramethylbenzenesulfonamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(2,3,5,6-tetramethylbenzenesulfonamido)butanoic acid
• Synonyms: N-(2,3,5,6-Tetramethylphenylsulfonyl)-L-valine monohydrate; N-(2,3,5,6-四甲基苯基磺酰基)缬氨酸

Database IDs

• CAS Number: 1009595-18-9
• MDL Number: MFCD18089851
• PubChem SID: 180682611
• PubChem CID: 2492666

CALCULATED PROPERTIES

• Acid pKa: 3.6620455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9554095
• LogD (pH = 7.4): 0.47029456
• Log P: 3.790881
• Molar Refractivity: 82.8515 cm^3
• Polarizability: 32.414257 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-69°C
• Optical Rotation: -36 (c=1 in DMF)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%