8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase编号: 195529
• 分子式: C27H31NO6
• 平均质量: 465.53814
• 单一同位素质量: 465.21513772
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C27H31NO6/c1-7-16(2)23(28-26(31)34-27(4,5)6)25(30)32-21-14-13-19-20(18-11-9-8-10-12-18)15-22(29)33-24(19)17(21)3/h8-16,23H,7H2,1-6H3,(H,28,31)/t16-,23+/m1/s1
• InChIKey: FXKNWJGVHGCPPC-MWTRTKDXSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC传统名: 8-methyl-2-oxo-4-phenylchromen-7-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

登记号

• PubChem SID: 164251439
• PubChem CID: 1749139

理论计算性质

• Acid pKa: 12.985366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.806036
• LogD (pH = 7.4): 5.806035
• Log P: 5.806036
• 摩尔折射率: 137.5981 cm^3
• 极化性: 49.957237 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 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