(2S)-4-(methylsulfanyl)-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}butanoic acid

• ChemBase编号: 195642
• 分子式: C19H23NO6S
• 平均质量: 393.45402
• 单一同位素质量: 393.12460846
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N[C@H](C(=O)O)CCSC)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C19H23NO6S/c1-10-7-14(17-11(2)12(3)19(24)26-15(17)8-10)25-9-16(21)20-13(18(22)23)5-6-27-4/h7-8,13H,5-6,9H2,1-4H3,(H,20,21)(H,22,23)/t13-/m0/s1
• InChIKey: PNDKVQMKIIPMSW-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(methylsulfanyl)-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}butanoic acid
• IUPAC传统名: (2S)-4-(methylsulfanyl)-2-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamido}butanoic acid

登记号

• PubChem SID: 164251552
• PubChem CID: 1799059

理论计算性质

• Acid pKa: 3.2483573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1952015
• LogD (pH = 7.4): -1.0095907
• Log P: 2.4269476
• 摩尔折射率: 102.1628 cm^3
• 极化性: 39.56198 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: Derivatives & analogs of Natural Compounds