2-{[(benzyloxy)carbonyl]amino}-4-hydroxy-4-methylpentanoic acid

• ChemBase编号: 240448
• 分子式: C14H19NO5
• 平均质量: 281.30436
• 单一同位素质量: 281.12632271
• SMILES: C(=O)(NC(C(=O)O)CC(O)(C)C)OCc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)CC(O)(C)C)OCc1ccccc1
• InChI: InChI=1S/C14H19NO5/c1-14(2,19)8-11(12(16)17)15-13(18)20-9-10-6-4-3-5-7-10/h3-7,11,19H,8-9H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: CNMGWLZAYOOPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(benzyloxy)carbonyl]amino}-4-hydroxy-4-methylpentanoic acid
• IUPAC传统名: 2-{[(benzyloxy)carbonyl]amino}-4-hydroxy-4-methylpentanoic acid
• 别名: 2-{[(benzyloxy)carbonyl]amino}-4-hydroxy-4-methylpentanoic acid

登记号

• MDL号: MFCD22565860
• PubChem SID: 164296358
• PubChem CID: 71756555

理论计算性质

• Acid pKa: 3.8395023
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.36995187
• LogD (pH = 7.4): -1.9496942
• Log P: 1.294101
• 摩尔折射率: 71.6434 cm^3
• 极化性: 28.153257 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.869

产品相关信息

• 纯度: 95%