4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase编号: 196615
• 分子式: C27H31NO7S
• 平均质量: 513.60254
• 单一同位素质量: 513.18212334
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H31NO7S/c1-16-22(33-25(30)21(13-14-36-6)28-26(31)35-27(2,3)4)12-11-19-20(15-23(29)34-24(16)19)17-7-9-18(32-5)10-8-17/h7-12,15,21H,13-14H2,1-6H3,(H,28,31)/t21-/m0/s1
• InChIKey: WLOLBBOKVINROM-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC传统名: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164252525
• PubChem CID: 1749255

理论计算性质

• Acid pKa: 12.930879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9677296
• LogD (pH = 7.4): 4.967728
• Log P: 4.9677296
• 摩尔折射率: 147.5534 cm^3
• 极化性: 53.71305 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds