1-hydroxy-9-oxo-9H-xanthen-3-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase编号: 216035
• 分子式: C23H25NO7S
• 平均质量: 459.5121
• 单一同位素质量: 459.13517315
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OC(=O)[C@H](NC(=O)OC(C)(C)C)CCSC)cccc3
• Canonical SMILES: CSCC[C@H](C(=O)Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H25NO7S/c1-23(2,3)31-22(28)24-15(9-10-32-4)21(27)29-13-11-16(25)19-18(12-13)30-17-8-6-5-7-14(17)20(19)26/h5-8,11-12,15,25H,9-10H2,1-4H3,(H,24,28)/t15-/m1/s1
• InChIKey: ILTDUHWJUJIFPE-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-9-oxo-9H-xanthen-3-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC传统名: 1-hydroxy-9-oxoxanthen-3-yl (2R)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164271945
• PubChem CID: 16406508

理论计算性质

• Acid pKa: 9.0908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.7013855
• LogD (pH = 7.4): 4.6928077
• Log P: 4.701496
• 摩尔折射率: 119.7449 cm^3
• 极化性: 46.76098 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds