(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(hexylsulfanyl)ethyl]carbamoyl}butanoic acid

• ChemBase ID: 132501
• Molecular Formular: C16H29N3O6S
• Molecular Mass: 391.48296
• Monoisotopic Mass: 391.17770666
• SMILES: CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
• Canonical SMILES: CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1
• InChIKey: HXJDWCWJDCOHDG-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(hexylsulfanyl)ethyl]carbamoyl}butanoic acid
• IUPAC Traditional name: S-hexylglutathione
• Synonyms: S-Hexylglutathione; S-Hexyl-L-glutathione reduced; S-Hexyl-L-glutathione; 还原型 S-己基-L-谷胱甘肽; S-己基-L-谷胱甘肽

Database IDs

• CAS Number: 24425-56-7
• MDL Number: MFCD00056735
• Beilstein Number: 5629635
• PubChem SID: 162226778
• PubChem CID: 97536

CALCULATED PROPERTIES

• Acid pKa: 1.8122584
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -4.0296965
• LogD (pH = 7.4): -5.5754128
• Log P: -2.3790438
• Molar Refractivity: 96.8907 cm^3
• Polarizability: 38.378784 Å^3
• Polar Surface Area: 158.82 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-202 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (TLC); 98%
• Linear Formula: HO2CCH(NH2)CH2CH2CONHCH[CH2SCH2(CH2)4CH3]CONHCH2CO2H

DETAILS

Sigma Aldrich - H6886

Amino Acid Sequence
S-Hexyl-Glu-Cys-Gly
Application
Ligand useful for affinity chromatography of glutathione-S-transferase and glutathione peroxidase.
包装
1 g in poly bottle
25, 100, 250 mg in poly bottle

Sigma Aldrich - 53190

Other Notes
Useful ligand for affinity chromatography of glutathione S-transferase and glutathione peroxidase1