sodium (4S)-4-hydroxy-5-(octyloxy)-5-oxopentanoate

• ChemBase编号: 170619
• 分子式: C13H23NaO5
• 平均质量: 282.30849
• 单一同位素质量: 282.14431812
• SMILES: C(C[C@@H](C(=O)OCCCCCCCC)O)C(=O)[O-].[Na+]
• Canonical SMILES: CCCCCCCCOC(=O)[C@H](CCC(=O)[O-])O.[Na+]
• InChI: InChI=1S/C13H24O5.Na/c1-2-3-4-5-6-7-10-18-13(17)11(14)8-9-12(15)16;/h11,14H,2-10H2,1H3,(H,15,16);/q;+1/p-1/t11-;/m0./s1
• InChIKey: UZUHAPHNUWGBFM-MERQFXBCSA-M

名称和登记号

名称

• IUPAC标准名: sodium (4S)-4-hydroxy-5-(octyloxy)-5-oxopentanoate
• IUPAC传统名: sodium (4S)-4-hydroxy-5-(octyloxy)-5-oxopentanoate
• 别名: (2S)-2-Hydroxypentanedioic Acid Octyl Ester Sodium Salt; (S)-2-Hydroxyglutaric Acid Octyl Ester Sodium Salt; (S)-α-Hydroxyglutaric Acid Octyl Ester Sodium Salt; L-2-Hydroxyglutaric Acid Octyl Ester Sodium Salt; Octyl L-2-Hydroxyglutarate Sodium Salt; Octyl-L-2-HG Sodium; (2S)-2-Hydroxyglutaric Acid Octyl Ester Sodium Salt

登记号

• PubChem SID: 164226529
• PubChem CID: 71749055

理论计算性质

• Acid pKa: 4.104469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0136086
• LogD (pH = 7.4): -0.6730393
• Log P: 2.4230876
• 摩尔折射率: 77.514 cm^3
• 极化性: 26.518284 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H942596

The octyl ester derivative of (2S)-2-Hydroxyglutaric Acid (H942570), the potential inhibitor of glutamate carboxypeptidase.