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

• ChemBase编号: 215428
• 分子式: C32H34N4O6
• 平均质量: 570.63556
• 单一同位素质量: 570.24783483
• 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(CC)C)Cc1ccccc1
• Canonical SMILES: CCC([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/C32H34N4O6/c1-3-20(2)27(29(38)33-25(31(40)41)18-21-12-6-4-7-13-21)35-28(37)26(19-22-14-8-5-9-15-22)36-30(39)23-16-10-11-17-24(23)34-32(36)42/h4-17,20,25-27H,3,18-19H2,1-2H3,(H,33,38)(H,34,42)(H,35,37)(H,40,41)/t20?,25-,26-,27+/m1/s1
• InChIKey: HVHVKUFUIIQCAU-RDCKOJDJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271338
• PubChem CID: 16406019

理论计算性质

• Acid pKa: 3.9575062
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.6887295
• LogD (pH = 7.4): 2.056067
• Log P: 5.23905
• 摩尔折射率: 156.6807 cm^3
• 极化性: 59.712242 Å^3
• 极化表面积: 144.91 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds