benzyl (2S)-3-methyl-2-[4-oxo-N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate

• ChemBase编号: 176064
• 分子式: C31H33N5O4
• 平均质量: 539.62482
• 单一同位素质量: 539.25325456
• SMILES: C(N(C(=O)CCC(=O)C)[C@@H](C(C)C)C(=O)OCc1ccccc1)c1ccc(cc1)c1ccccc1c1nnn[nH]1
• Canonical SMILES: CC(=O)CCC(=O)N([C@H](C(=O)OCc1ccccc1)C(C)C)Cc1ccc(cc1)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C31H33N5O4/c1-21(2)29(31(39)40-20-24-9-5-4-6-10-24)36(28(38)18-13-22(3)37)19-23-14-16-25(17-15-23)26-11-7-8-12-27(26)30-32-34-35-33-30/h4-12,14-17,21,29H,13,18-20H2,1-3H3,(H,32,33,34,35)/t29-/m0/s1
• InChIKey: NAMWOKXTBXOXTP-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S)-3-methyl-2-[4-oxo-N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate
• IUPAC传统名: benzyl (2S)-3-methyl-2-[4-oxo-N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate
• 别名: N-(1,4-Dioxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-L-valine Phenylmethyl Ester; 4-Oxo Valsartan Benzyl Ester

登记号

• CAS号: 188240-32-6
• PubChem SID: 164231974
• PubChem CID: 46782644

理论计算性质

• Acid pKa: 4.232597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9002943
• LogD (pH = 7.4): 3.4282982
• Log P: 5.0284204
• 摩尔折射率: 164.7705 cm^3
• 极化性: 60.346508 Å^3
• 极化表面积: 118.14 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Dimethylformamide; Methanol
• 外观: White to Off-White Solid
• 熔点: >114°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - O867000

Intermediate for the synthesis of Valsartan metabolite.

参考文献

• Buczko, W., et al.: Med. SCI. MONITOR, 7, 600 (2001)