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

• ChemBase编号: 132501
• 分子式: C16H29N3O6S
• 平均质量: 391.48296
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

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

理论计算性质

• Acid pKa: 1.8122584
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -4.0296965
• LogD (pH = 7.4): -5.5754128
• Log P: -2.3790438
• 摩尔折射率: 96.8907 cm^3
• 极化性: 38.378784 Å^3
• 极化表面积: 158.82 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 200-202 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (TLC); 98%
• 线性分子式: HO2CCH(NH2)CH2CH2CONHCH[CH2SCH2(CH2)4CH3]CONHCH2CO2H

详细说明

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