2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-{[5-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]sulfanyl}ethyl}carbamoyl)butanoic acid

• ChemBase编号: 176340
• 分子式: C25H42N6O8S2
• 平均质量: 618.76638
• 单一同位素质量: 618.25055433
• SMILES: NC(CCC(=O)NC(C(=O)NCC(=O)O)CSCCCCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)C(=O)O
• Canonical SMILES: O=C(CCCCC1SCC2C1NC(=O)N2)NCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C25H42N6O8S2/c26-15(24(37)38)8-9-20(33)29-17(23(36)28-12-21(34)35)13-40-11-5-1-4-10-27-19(32)7-3-2-6-18-22-16(14-41-18)30-25(39)31-22/h15-18,22H,1-14,26H2,(H,27,32)(H,28,36)(H,29,33)(H,34,35)(H,37,38)(H2,30,31,39)
• InChIKey: GBXDRDHFOTUNFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-{[5-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]sulfanyl}ethyl}carbamoyl)butanoic acid
• IUPAC传统名: 2-amino-4-{[1-(carboxymethylcarbamoyl)-2-{[5-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]sulfanyl}ethyl]carbamoyl}butanoic acid
• 别名: S-(1-Pentyl-5-biotinylamido)glutathione

登记号

• PubChem SID: 164232250
• PubChem CID: 4407920

理论计算性质

• Acid pKa: 1.8195838
• 质子受体: 9
• 质子供体: 8
• LogD (pH = 5.5): -5.656211
• LogD (pH = 7.4): -7.201927
• Log P: -4.0060415
• 摩尔折射率: 152.7269 cm^3
• 极化性: 60.20919 Å^3
• 极化表面积: 229.05 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: Off-White Powder
• 熔点: >168°C dec.

安全信息

• 保存条件: -20°C Freezer