3-(4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanoyl]oxy}phenyl)-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase编号: 191573
• 分子式: C31H36N2O10
• 平均质量: 596.62494
• 单一同位素质量: 596.23699536
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C)cc2)c1ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)cc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC(=O)[C@H](NC(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38)/t17-,18+/m0/s1
• InChIKey: KQZPCMCHSNXHQH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanoyl]oxy}phenyl)-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC传统名: 3-(4-{[(2S)-2-[(tert-butoxycarbonyl)amino]propanoyl]oxy}phenyl)-4-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]propanoate

登记号

• PubChem SID: 164247483
• PubChem CID: 16397684

理论计算性质

• Acid pKa: 12.481575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.825554
• LogD (pH = 7.4): 4.8255506
• Log P: 4.825554
• 摩尔折射率: 153.4582 cm^3
• 极化性: 60.126125 Å^3
• 极化表面积: 155.56 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