4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase编号: 196900
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)cc3)CCC2
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C23H29NO6/c1-6-13(2)19(24-22(27)30-23(3,4)5)21(26)28-14-10-11-16-15-8-7-9-17(15)20(25)29-18(16)12-14/h10-13,19H,6-9H2,1-5H3,(H,24,27)/t13-,19+/m1/s1
• InChIKey: LALSHUQFOVUGHQ-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC传统名: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

登记号

• PubChem SID: 164252810
• PubChem CID: 1749883

理论计算性质

• 摩尔折射率: 110.4421 cm^3
• 极化性: 43.426014 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.922573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.535204
• LogD (pH = 7.4): 4.535203
• Log P: 4.535204

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds