(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[2-hydroxy(2H4)ethyl]sulfanyl}ethyl]carbamoyl}butanoic acid

• ChemBase编号: 170553
• 分子式: C17H29N3O9S
• 平均质量: 451.49186
• 单一同位素质量: 451.16245052
• SMILES: OCCSC[C@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)NCC(=O)O
• Canonical SMILES: OCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H29N3O9S/c1-17(2,3)29-16(28)20-10(15(26)27)4-5-12(22)19-11(9-30-7-6-21)14(25)18-8-13(23)24/h10-11,21H,4-9H2,1-3H3,(H,18,25)(H,19,22)(H,20,28)(H,23,24)(H,26,27)/t10-,11-/m0/s1
• InChIKey: YQNGPYRJOVQXAD-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[2-hydroxy(^2H₄)ethyl]sulfanyl}ethyl]carbamoyl}butanoic acid
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)amino]-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-{[2-hydroxy(^2H₄)ethyl]sulfanyl}ethyl]carbamoyl}butanoic acid
• 别名: L-γ-Glutamyl-S-(2-hydroxyethyl-d4)-L-N-tert-butyloxycarbonyl-cysteinylglycine; S-(β-Hydroxyethyl-d4)-N-tert-butyloxycarbonyl-glutathione; S-(2-Hydroxyethyl)-N-tert-butyloxycarbonyl Glutathione-d4

登记号

• PubChem SID: 164226463
• PubChem CID: 71749032

理论计算性质

• Acid pKa: 3.367231
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -5.2531967
• LogD (pH = 7.4): -8.230779
• Log P: -1.5957931
• 摩尔折射率: 105.1344 cm^3
• 极化性: 41.424248 Å^3
• 极化表面积: 191.36 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Light Tan Solid

详细说明

Toronto Research Chemicals - H942072

A labelled glutathione derivative.