4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase编号: 196453
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H29NO6/c1-8-13(3)19(23-21(26)29-22(5,6)7)20(25)28-16-10-12(2)9-15-18(16)14(4)11-17(24)27-15/h9-11,13,19H,8H2,1-7H3,(H,23,26)/t13-,19+/m1/s1
• InChIKey: YLHIWFBLXCXGPG-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: 4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC传统名: 4,7-dimethyl-2-oxochromen-5-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

登记号

• PubChem SID: 164252363
• PubChem CID: 1800908

理论计算性质

• Acid pKa: 13.134018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.672232
• LogD (pH = 7.4): 4.6722317
• Log P: 4.672232
• 摩尔折射率: 108.3274 cm^3
• 极化性: 42.238056 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

分子性质

产品相关信息

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