8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase编号: 197213
• 分子式: C26H31NO7
• 平均质量: 469.52684
• 单一同位素质量: 469.21005234
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)ccc(c3)OC
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2ccc(c1)OC)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H31NO7/c1-8-14(2)21(27-25(30)34-26(4,5)6)24(29)32-20-12-11-18-17-10-9-16(31-7)13-19(17)23(28)33-22(18)15(20)3/h9-14,21H,8H2,1-7H3,(H,27,30)/t14-,21+/m1/s1
• InChIKey: ZITYTRBUWDXMEU-SZNDQCEHSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

登记号

• PubChem SID: 164253123
• PubChem CID: 1750641

理论计算性质

• Acid pKa: 12.994097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3571343
• LogD (pH = 7.4): 5.3571334
• Log P: 5.3571343
• 摩尔折射率: 125.8991 cm^3
• 极化性: 50.297153 Å^3
• 极化表面积: 100.16 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