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

• ChemBase编号: 199294
• 分子式: C21H19NO6S
• 平均质量: 413.44366
• 单一同位素质量: 413.09330833
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C21H19NO6S/c23-15-6-7-16-14(9-20(25)28-18(16)10-15)8-19(24)22-17(21(26)27)12-29-11-13-4-2-1-3-5-13/h1-7,9-10,17,23H,8,11-12H2,(H,22,24)(H,26,27)/t17-/m0/s1
• InChIKey: HUKWUYRJEKGMFU-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255204
• PubChem CID: 6351322

理论计算性质

• Acid pKa: 3.4836385
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.41351703
• LogD (pH = 7.4): -1.1126735
• Log P: 2.423253
• 摩尔折射率: 108.4144 cm^3
• 极化性: 41.771767 Å^3
• 极化表面积: 112.93 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

• 分类: Derivatives & analogs of Natural Compounds