2-[(1R)-1-{[(tert-butoxy)carbonyl]amino}ethyl]-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase编号: 181973
• 分子式: C30H39N3O8S
• 平均质量: 601.71096
• 单一同位素质量: 601.24578622
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)OC(=O)[C@H](NC(=O)OC(C)(C)C)C)CC)[C@H](NC(=O)OC(C)(C)C)C)c1nc(cs1)C
• Canonical SMILES: CCc1cc2c(cc1OC(=O)[C@H](NC(=O)OC(C)(C)C)C)oc(c(c2=O)c1scc(n1)C)[C@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C30H39N3O8S/c1-11-18-12-19-21(13-20(18)39-26(35)17(4)33-28(37)41-30(8,9)10)38-24(16(3)32-27(36)40-29(5,6)7)22(23(19)34)25-31-15(2)14-42-25/h12-14,16-17H,11H2,1-10H3,(H,32,36)(H,33,37)/t16-,17-/m1/s1
• InChIKey: UKSXFIOZLZPPQH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R)-1-{[(tert-butoxy)carbonyl]amino}ethyl]-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC传统名: 2-[(1R)-1-[(tert-butoxycarbonyl)amino]ethyl]-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]propanoate

登记号

• PubChem SID: 164237883
• PubChem CID: 16395329

理论计算性质

• Acid pKa: 12.557994
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.1642118
• LogD (pH = 7.4): 5.16421
• Log P: 5.164212
• 摩尔折射率: 156.8306 cm^3
• 极化性: 60.70009 Å^3
• 极化表面积: 142.15 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

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