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

• ChemBase编号: 197576
• 分子式: C26H29NO6S
• 平均质量: 483.57656
• 单一同位素质量: 483.17155865
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H29NO6S/c1-16-21(31-24(29)20(13-14-34-5)27-25(30)33-26(2,3)4)12-11-18-19(15-22(28)32-23(16)18)17-9-7-6-8-10-17/h6-12,15,20H,13-14H2,1-5H3,(H,27,30)/t20-/m0/s1
• InChIKey: IKSHOJIIMBTAKS-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253486
• PubChem CID: 1751334

理论计算性质

• Acid pKa: 12.937881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1254005
• LogD (pH = 7.4): 5.1253996
• Log P: 5.1254005
• 摩尔折射率: 141.0902 cm^3
• 极化性: 51.182133 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 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