(2S)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 197428
• 分子式: C19H23NO6S
• 平均质量: 393.45402
• 单一同位素质量: 393.12460846
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)N[C@H](C(=O)O)CCSC)C)cc2)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C19H23NO6S/c1-10-11(2)19(24)26-16-9-13(5-6-14(10)16)25-12(3)17(21)20-15(18(22)23)7-8-27-4/h5-6,9,12,15H,7-8H2,1-4H3,(H,20,21)(H,22,23)/t12?,15-/m0/s1
• InChIKey: BVWNMKAVZYGDAX-CVRLYYSRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164253338
• PubChem CID: 16398966

理论计算性质

• Acid pKa: 3.4118936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40609396
• LogD (pH = 7.4): -0.91758955
• Log P: 2.4822903
• 摩尔折射率: 101.6155 cm^3
• 极化性: 39.633823 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds