ethyl (2S)-2-[(2S)-2-[(2R)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)propanamido]-4-methylpentanamido]propanoate

• ChemBase编号: 6094
• 分子式: C19H35N3O6
• 平均质量: 401.4977
• 单一同位素质量: 401.25258586
• SMILES: O=C(NO)C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OCC)C)CC(C)C)CC(C)C
• Canonical SMILES: CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)CC(C)C)C
• InChI: InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1
• InChIKey: XKRONJXEXGFBRZ-ZNMIVQPWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2S)-2-[(2S)-2-[(2R)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)propanamido]-4-methylpentanamido]propanoate
• IUPAC传统名: ethyl (2S)-2-[(2S)-2-[(2R)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)propanamido]-4-methylpentanamido]propanoate
• 别名: [[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER

登记号

• PubChem SID: 160969519; 99444953
• PubChem CID: 5487313

理论计算性质

JChem

• Acid pKa: 8.899257
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.1941366
• LogD (pH = 7.4): 1.1808307
• Log P: 1.1943096
• 摩尔折射率: 103.235 cm^3
• 极化性: 40.83624 Å^3
• 极化表面积: 133.83 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.14
• LOG S: -3.12
• 溶解度: 3.02e-01 g/l

详细说明

DrugBank - DB08482

Drug information: experimental