methyl (2S,4S)-2-{[(benzyloxy)carbonyl]amino}-4-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-5-methylhexanoate

• ChemBase编号: 173004
• 分子式: C28H39NO7
• 平均质量: 501.61176
• 单一同位素质量: 501.27265259
• SMILES: c1(c(ccc(c1)C[C@H](C(C)C)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC)OC)OCCCOC
• Canonical SMILES: COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H](C(=O)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H39NO7/c1-20(2)23(16-22-12-13-25(33-4)26(17-22)35-15-9-14-32-3)18-24(27(30)34-5)29-28(31)36-19-21-10-7-6-8-11-21/h6-8,10-13,17,20,23-24H,9,14-16,18-19H2,1-5H3,(H,29,31)/t23-,24-/m0/s1
• InChIKey: PPQCIDBDYQDULA-ZEQRLZLVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-2-{[(benzyloxy)carbonyl]amino}-4-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-5-methylhexanoate
• IUPAC传统名: methyl (2S,4S)-2-{[(benzyloxy)carbonyl]amino}-4-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-5-methylhexanoate
• 别名: (αS,γS)-4-Methoxy-3-(3-methoxypropoxy)-γ-(1-methylethyl)-α-[[(phenylmethoxy)carbonyl]amino]benzenepentanoic Acid Methyl Ester

登记号

• CAS号: 900811-40-7
• PubChem SID: 164228914
• PubChem CID: 11562421

理论计算性质

• Acid pKa: 13.180582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9915056
• LogD (pH = 7.4): 4.991505
• Log P: 4.9915056
• 摩尔折射率: 137.3009 cm^3
• 极化性: 54.030956 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate

详细说明

Toronto Research Chemicals - M263165

Intermediate in the preparation of Aliskiren.