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

• ChemBase编号: 199300
• 分子式: C22H21NO6S
• 平均质量: 427.47024
• 单一同位素质量: 427.1089584
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C22H21NO6S/c1-13-16-8-7-15(24)9-19(16)29-22(28)17(13)10-20(25)23-18(21(26)27)12-30-11-14-5-3-2-4-6-14/h2-9,18,24H,10-12H2,1H3,(H,23,25)(H,26,27)/t18-/m0/s1
• InChIKey: JNKHFKXZZWKRHX-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255210
• PubChem CID: 6851177

理论计算性质

• Acid pKa: 3.5191193
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.84321195
• LogD (pH = 7.4): -0.7048515
• Log P: 2.8188035
• 摩尔折射率: 112.7715 cm^3
• 极化性: 43.60618 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