(2S,3R)-2-{2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamido}-3-methylpentanoic acid

• ChemBase编号: 222561
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: n1c(scc1CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1csc(n1)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C19H24N2O5S/c1-5-11(2)17(19(23)24)21-16(22)9-13-10-27-18(20-13)12-6-7-14(25-3)15(8-12)26-4/h6-8,10-11,17H,5,9H2,1-4H3,(H,21,22)(H,23,24)/t11-,17+/m1/s1
• InChIKey: NRIJKXQFZNYSEO-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-{2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamido}-3-methylpentanoic acid
• IUPAC传统名: (2S,3R)-2-{2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamido}-3-methylpentanoic acid

登记号

• PubChem SID: 164278471
• PubChem CID: 39378233

理论计算性质

• Acid pKa: 4.1604533
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7947347
• LogD (pH = 7.4): 0.09421732
• Log P: 3.1606097
• 摩尔折射率: 111.124 cm^3
• 极化性: 39.91769 Å^3
• 极化表面积: 97.75 Å^2
• 可自由旋转的化学键: 9
• 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