[(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanoate

• ChemBase编号: 181540
• 分子式: C25H37NO12
• 平均质量: 543.56078
• 单一同位素质量: 543.23157563
• SMILES: C1(C([C@H](C(O[C@@H]1O)COC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1)O)O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)OCC1O[C@H](O)C(C([C@H]1O)O)O)Cc1ccc(cc1)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H37NO12/c1-24(2,3)37-22(32)26-15(20(30)34-12-16-17(27)18(28)19(29)21(31)36-16)11-13-7-9-14(10-8-13)35-23(33)38-25(4,5)6/h7-10,15-19,21,27-29,31H,11-12H2,1-6H3,(H,26,32)/t15-,16?,17+,18?,19?,21+/m1/s1
• InChIKey: ITMGYEJHAIVJJL-OEPPDZASSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanoate
• IUPAC传统名: [(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanoate

登记号

• PubChem SID: 164237450
• PubChem CID: 16395225

理论计算性质

• Acid pKa: 11.284959
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 1.5821553
• LogD (pH = 7.4): 1.5820998
• Log P: 1.5821561
• 摩尔折射率: 128.9821 cm^3
• 极化性: 52.128826 Å^3
• 极化表面积: 190.31 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds