(2R)-N-hydroxy-N'-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)butanediamide

• ChemBase编号: 6019
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(=O)(C[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)Cc1ccccc1)NO
• Canonical SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
• InChI: InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1
• InChIKey: MOPRTFSMCQNUCT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-hydroxy-N'-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)butanediamide
• IUPAC传统名: (2R)-N-hydroxy-N'-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)butanediamide
• 别名: METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID

登记号

• PubChem SID: 160969444; 99444874
• PubChem CID: 194777

理论计算性质

JChem

• Acid pKa: 8.899372
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.0469036
• LogD (pH = 7.4): 1.0336006
• Log P: 1.0470762
• 摩尔折射率: 94.0842 cm^3
• 极化性: 36.70073 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.98
• LOG S: -3.71
• 溶解度: 6.84e-02 g/l

详细说明

DrugBank - DB08403

Drug information: experimental