(2R)-2-[(2S)-3-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]propanamido]-4-methylpentanoic acid

• ChemBase编号: 211261
• 分子式: C27H31N5O7
• 平均质量: 537.56434
• 单一同位素质量: 537.22234836
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(C)C)CC(=O)N)Cc1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)CC(=O)N)C
• InChI: InChI=1S/C27H31N5O7/c1-15(2)12-20(26(37)38)30-23(34)19(14-22(28)33)29-24(35)21(13-16-8-4-3-5-9-16)32-25(36)17-10-6-7-11-18(17)31-27(32)39/h3-11,15,19-21H,12-14H2,1-2H3,(H2,28,33)(H,29,35)(H,30,34)(H,31,39)(H,37,38)/t19-,20+,21-/m0/s1
• InChIKey: FXTAZCQJEQCLEF-HBMCJLEFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267171
• PubChem CID: 16403759

理论计算性质

• LogD (pH = 5.5): 0.32712698
• LogD (pH = 7.4): -1.2188915
• Log P: 2.0560153
• 摩尔折射率: 139.9963 cm^3
• 极化性: 53.270016 Å^3
• 极化表面积: 188.0 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false
• Acid pKa: 3.7723682
• 质子受体: 7
• 质子供体: 5

分子性质

产品相关信息

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