(2R)-4-(tert-butoxy)-2-{[(7-hydroxy-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]amino}-4-oxobutanoic acid

• ChemBase编号: 185997
• 分子式: C24H25NO8
• 平均质量: 455.4572
• 单一同位素质量: 455.15801677
• SMILES: c12c(c(=O)c(co2)Oc2ccccc2)ccc(c1CN[C@H](CC(=O)OC(C)(C)C)C(=O)O)O
• Canonical SMILES: O=C(OC(C)(C)C)C[C@H](C(=O)O)NCc1c(O)ccc2c1occ(c2=O)Oc1ccccc1
• InChI: InChI=1S/C24H25NO8/c1-24(2,3)33-20(27)11-17(23(29)30)25-12-16-18(26)10-9-15-21(28)19(13-31-22(15)16)32-14-7-5-4-6-8-14/h4-10,13,17,25-26H,11-12H2,1-3H3,(H,29,30)/t17-/m1/s1
• InChIKey: NLVYHRJWYJLFLS-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-(tert-butoxy)-2-{[(7-hydroxy-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]amino}-4-oxobutanoic acid
• IUPAC传统名: (2R)-4-(tert-butoxy)-2-{[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methyl]amino}-4-oxobutanoic acid

登记号

• PubChem SID: 164241907
• PubChem CID: 42506435

理论计算性质

• Acid pKa: 1.0642221
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.12786713
• LogD (pH = 7.4): -1.2675905
• Log P: 0.60896003
• 摩尔折射率: 117.9329 cm^3
• 极化性: 45.92045 Å^3
• 极化表面积: 131.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Rare Derivatives of Natural Compounds