(2R)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-methylbutanamido]-3-phenylpropanoic acid

• ChemBase编号: 215305
• 分子式: C31H32N4O6
• 平均质量: 556.60898
• 单一同位素质量: 556.23218476
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C(C)C)Cc1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C31H32N4O6/c1-19(2)26(28(37)32-24(30(39)40)17-20-11-5-3-6-12-20)34-27(36)25(18-21-13-7-4-8-14-21)35-29(38)22-15-9-10-16-23(22)33-31(35)41/h3-16,19,24-26H,17-18H2,1-2H3,(H,32,37)(H,33,41)(H,34,36)(H,39,40)/t24-,25+,26+/m1/s1
• InChIKey: LPAWUNOBPQSNHN-ZNZIZOMTSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-methylbutanamido]-3-phenylpropanoic acid
• IUPAC传统名: (2R)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-methylbutanamido]-3-phenylpropanoic acid

登记号

• PubChem SID: 164271215
• PubChem CID: 16405910

理论计算性质

• Acid pKa: 3.91506
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.2032979
• LogD (pH = 7.4): 1.5886862
• Log P: 4.7944813
• 摩尔折射率: 152.0797 cm^3
• 极化性: 57.875755 Å^3
• 极化表面积: 144.91 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds