(2R)-2-{2-[3-hydroxy-4-(2-phenoxyacetyl)phenoxy]acetamido}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 200087
• 分子式: C21H23NO7S
• 平均质量: 433.47482
• 单一同位素质量: 433.11952308
• SMILES: c1(c(cc(OCC(=O)N[C@@H](C(=O)O)CCSC)cc1)O)C(=O)COc1ccccc1
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)COc1ccc(c(c1)O)C(=O)COc1ccccc1
• InChI: InChI=1S/C21H23NO7S/c1-30-10-9-17(21(26)27)22-20(25)13-29-15-7-8-16(18(23)11-15)19(24)12-28-14-5-3-2-4-6-14/h2-8,11,17,23H,9-10,12-13H2,1H3,(H,22,25)(H,26,27)/t17-/m1/s1
• InChIKey: QVUZLWZQJHSUOY-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{2-[3-hydroxy-4-(2-phenoxyacetyl)phenoxy]acetamido}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2R)-2-{2-[3-hydroxy-4-(2-phenoxyacetyl)phenoxy]acetamido}-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164255997
• PubChem CID: 16399557

理论计算性质

• Acid pKa: 3.2564166
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.6053043
• LogD (pH = 7.4): -0.6068325
• Log P: 2.829453
• 摩尔折射率: 111.3377 cm^3
• 极化性: 43.361618 Å^3
• 极化表面积: 122.16 Å^2
• 可自由旋转的化学键: 12
• 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