5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-2-methylpentanoic acid

• ChemBase编号: 173387
• 分子式: C11H18N2O3S
• 平均质量: 258.33722
• 单一同位素质量: 258.10381345
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCC(C)C(=O)O
• Canonical SMILES: O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCC(C(=O)O)C
• InChI: InChI=1S/C11H18N2O3S/c1-6(10(14)15)3-2-4-8-9-7(5-17-8)12-11(16)13-9/h6-9H,2-5H2,1H3,(H,14,15)(H2,12,13,16)/t6?,7-,8-,9-/m0/s1
• InChIKey: UBBSLIBPXCFHDN-UYXKVSBOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-2-methylpentanoic acid
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-2-methylpentanoic acid
• 别名: (3aS,4S,6aR)-Hexahydro-α-methyl-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic Acid; 9-Methyl Biotin (mixture of diastereomers)

登记号

• CAS号: 415725-35-8
• PubChem SID: 164229297
• PubChem CID: 71750228

理论计算性质

• Acid pKa: 4.427416
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.24393372
• LogD (pH = 7.4): -2.004308
• Log P: 0.86240995
• 摩尔折射率: 64.6254 cm^3
• 极化性: 25.532192 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M294075

Biotin (B389040) impurity.

参考文献

• Trotter, J., et al.: Biochemistry, 5, 713 (1966)
• Suurkuusk, J., et al.: Eur. J.Biochem., 28, 438 (1966)