(2R)-3-(benzylsulfanyl)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase编号: 201244
• 分子式: C23H23NO6S
• 平均质量: 441.49682
• 单一同位素质量: 441.12460846
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C23H23NO6S/c1-14-17-8-7-16(25)11-20(17)30-23(29)18(14)9-10-21(26)24-19(22(27)28)13-31-12-15-5-3-2-4-6-15/h2-8,11,19,25H,9-10,12-13H2,1H3,(H,24,26)(H,27,28)/t19-/m0/s1
• InChIKey: DHRLAKWEJWTYGV-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(benzylsulfanyl)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid
• IUPAC传统名: (2R)-3-(benzylsulfanyl)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]propanoic acid

登记号

• PubChem SID: 164257154
• PubChem CID: 6851200

理论计算性质

• Acid pKa: 3.623912
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.388823
• LogD (pH = 7.4): -0.22253487
• Log P: 3.2633722
• 摩尔折射率: 117.3725 cm^3
• 极化性: 45.441395 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds