methyl (2R)-2-(N-hydroxyacetamido)-4-methylpentanoate

• ChemBase编号: 5618
• 分子式: C9H17NO4
• 平均质量: 203.23558
• 单一同位素质量: 203.11575803
• SMILES: CC(=O)N(O)[C@H](CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](N(C(=O)C)O)CC(C)C
• InChI: InChI=1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m1/s1
• InChIKey: OVUHENJPIUQHLJ-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-(N-hydroxyacetamido)-4-methylpentanoate
• IUPAC传统名: methyl (2R)-2-(N-hydroxyacetamido)-4-methylpentanoate
• 别名: 2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL ESTER

登记号

• PubChem SID: 99444460; 160969046
• PubChem CID: 5288636

理论计算性质

JChem

• Acid pKa: 7.6793776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63410586
• LogD (pH = 7.4): 0.45448685
• Log P: 0.63695776
• 摩尔折射率: 50.1484 cm^3
• 极化性: 19.986223 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.48
• LOG S: -1.08
• 溶解度: 1.70e+01 g/l

详细说明

DrugBank - DB07989

Drug information: experimental