(2R)-2-{2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase编号: 207642
• 分子式: C22H21NO6S
• 平均质量: 427.47024
• 单一同位素质量: 427.1089584
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C22H21NO6S/c1-13-18(28-11-19(24)23-17(12-30-2)22(26)27)9-8-15-16(10-20(25)29-21(13)15)14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H,23,24)(H,26,27)/t17-/m0/s1
• InChIKey: UGMJOUAHVVYSRI-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid
• IUPAC传统名: (2R)-2-{2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

登记号

• PubChem SID: 164263552
• PubChem CID: 1780441

理论计算性质

• Acid pKa: 3.34909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8131617
• LogD (pH = 7.4): -0.46590018
• Log P: 2.949334
• 摩尔折射率: 122.365 cm^3
• 极化性: 43.59315 Å^3
• 极化表面积: 101.93 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: Rare Derivatives of Natural Compounds