(4S)-2-[(1S)-1-hydroxy-1-[(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

• ChemBase编号: 130223
• 分子式: C21H27N3O4S3
• 平均质量: 481.65178
• 单一同位素质量: 481.11636936
• SMILES: CC(C)([C@H](O)[C@@H]1CSC(N1)[C@H]1CSC(=N1)c1ccccc1O)C1=N[C@](C)(CS1)C(=O)O
• Canonical SMILES: O[C@@H](C(C1=N[C@@](CS1)(C)C(=O)O)(C)C)[C@@H]1CSC(N1)[C@H]1CSC(=N1)c1ccccc1O
• InChI: InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/t12-,13+,15+,17?,21+/m0/s1
• InChIKey: JHYVWAMMAMCUIR-VQNLDRKJSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-2-[(1S)-1-hydroxy-1-[(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• IUPAC传统名: yersiniabactin
• 别名: Yersiniabactin

登记号

• PubChem SID: 162224503
• PubChem CID: 5462519
• CHEMBL: 1221692
• 维基百科标题: Yersiniabactin

理论计算性质

• Acid pKa: 3.5535946
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.6184658
• LogD (pH = 7.4): 0.8790332
• Log P: 1.6368023
• 摩尔折射率: 126.3662 cm^3
• 极化性: 49.74781 Å^3
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true