4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase编号: 197493
• 分子式: C23H23NO6S
• 平均质量: 441.49682
• 单一同位素质量: 441.12460846
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6S/c1-15-12-21(25)30-20-13-17(8-9-18(15)20)29-22(26)19(10-11-31-2)24-23(27)28-14-16-6-4-3-5-7-16/h3-9,12-13,19H,10-11,14H2,1-2H3,(H,24,27)/t19-/m0/s1
• InChIKey: IFDCOPCUEPYTRF-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC传统名: 4-methyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164253403
• PubChem CID: 1751207

理论计算性质

• Acid pKa: 12.960239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.148689
• LogD (pH = 7.4): 4.148688
• Log P: 4.148689
• 摩尔折射率: 117.5853 cm^3
• 极化性: 45.74845 Å^3
• 极化表面积: 90.93 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: L-isomer
• 分类: Derivatives & analogs of Natural Compounds