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

• ChemBase编号: 195772
• 分子式: C20H24ClNO6S
• 平均质量: 441.92566
• 单一同位素质量: 441.10128617
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)Cl
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H24ClNO6S/c1-11-8-17(23)26-15-10-16(13(21)9-12(11)15)27-18(24)14(6-7-29-5)22-19(25)28-20(2,3)4/h8-10,14H,6-7H2,1-5H3,(H,22,25)/t14-/m0/s1
• InChIKey: MTHQIRFWDQUMGZ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC传统名: 6-chloro-4-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164251682
• PubChem CID: 1799343

理论计算性质

• Acid pKa: 12.375822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.08222
• LogD (pH = 7.4): 4.082216
• Log P: 4.08222
• 摩尔折射率: 111.5831 cm^3
• 极化性: 43.642494 Å^3
• 极化表面积: 90.93 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

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