(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanamido]butanoic acid

• ChemBase编号: 215543
• 分子式: C27H30N6O8
• 平均质量: 566.5625
• 单一同位素质量: 566.21251195
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H30N6O8/c28-21(34)12-10-18(23(36)31-19(26(39)40)11-13-22(29)35)30-24(37)20(14-15-6-2-1-3-7-15)33-25(38)16-8-4-5-9-17(16)32-27(33)41/h1-9,18-20H,10-14H2,(H2,28,34)(H2,29,35)(H,30,37)(H,31,36)(H,32,41)(H,39,40)/t18-,19-,20-/m0/s1
• InChIKey: UECHFPBHKIBUCF-UFYCRDLUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271453
• PubChem CID: 16406119

理论计算性质

• Acid pKa: 3.6327348
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -1.9333156
• LogD (pH = 7.4): -3.4009202
• Log P: -0.06952707
• 摩尔折射率: 143.6903 cm^3
• 极化性: 54.560345 Å^3
• 极化表面积: 231.09 Å^2
• 可自由旋转的化学键: 14
• 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