2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-hydroxy-4-methylpentanoic acid

• ChemBase编号: 242381
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(C(=O)O)CC(O)(C)C
• Canonical SMILES: O=C(NC(C(=O)O)CC(O)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H23NO5/c1-21(2,26)11-18(19(23)24)22-20(25)27-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18,26H,11-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: FEXRQXXMTZJBRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-hydroxy-4-methylpentanoic acid
• IUPAC传统名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-hydroxy-4-methylpentanoic acid
• 别名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-hydroxy-4-methylpentanoic acid

登记号

• MDL号: MFCD22566043
• PubChem SID: 164298291
• PubChem CID: 71757007

理论计算性质

• Acid pKa: 3.8123415
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.065242
• LogD (pH = 7.4): -0.5011529
• Log P: 2.7555187
• 摩尔折射率: 100.0432 cm^3
• 极化性: 40.139072 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): 2.706

产品相关信息

• 纯度: 95%