2,5-dioxopyrrolidin-1-yl 2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase编号: 215240
• 分子式: C17H20N2O6S
• 平均质量: 380.4155
• 单一同位素质量: 380.10420737
• SMILES: N1(OC(=O)C(NC(=O)OCc2ccccc2)CCSC)C(=O)CCC1=O
• Canonical SMILES: CSCCC(C(=O)ON1C(=O)CCC1=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C17H20N2O6S/c1-26-10-9-13(16(22)25-19-14(20)7-8-15(19)21)18-17(23)24-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,18,23)
• InChIKey: HWPGHRPTDZRQMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164271150
• PubChem CID: 12876458

理论计算性质

• Acid pKa: 13.101736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6049134
• LogD (pH = 7.4): 1.6049125
• Log P: 1.6049134
• 摩尔折射率: 93.8198 cm^3
• 极化性: 36.97963 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds