(2R)-N-hydroxy-N'-[(1S)-2-(4-methoxyphenyl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide

• ChemBase编号: 5556
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: C(=O)(C[C@H](C(=O)N[C@H](C(=O)NC)Cc1ccc(cc1)OC)CC(C)C)NO
• Canonical SMILES: CNC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H](CC(=O)NO)CC(C)C
• InChI: InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1
• InChIKey: QYZPDCGWIJYZMN-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-hydroxy-N'-[(1S)-2-(4-methoxyphenyl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide
• IUPAC传统名: (2R)-N-hydroxy-N'-[(1S)-2-(4-methoxyphenyl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide
• 别名: N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANOYL]-O-TYROSINE-N-METHYLAMIDE

登记号

• PubChem SID: 99444397; 160968984
• PubChem CID: 128564

理论计算性质

JChem

• Acid pKa: 8.899341
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.8892324
• LogD (pH = 7.4): 0.87592846
• Log P: 0.88940495
• 摩尔折射率: 100.5474 cm^3
• 极化性: 39.23954 Å^3
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.94
• LOG S: -3.72
• 溶解度: 7.17e-02 g/l

详细说明

DrugBank - DB07926

Drug information: experimental