2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase编号: 39237
• 分子式: C26H22N2O5
• 平均质量: 442.46328
• 单一同位素质量: 442.15287181
• SMILES: c1(ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H22N2O5/c29-16-9-10-23-21(12-16)15(13-27-23)11-24(25(30)31)28-26(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-10,12-13,22,24,27,29H,11,14H2,(H,28,32)(H,30,31)
• InChIKey: LORJESUTFPMFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• 别名: Fmoc-5-hydroxy-DL-tryptophan; Fmoc-5-hydroxy-L-tryptophan

登记号

• MDL号: MFCD00270744; MFCD02682363
• PubChem SID: 161002544
• PubChem CID: 10297127

理论计算性质

• Acid pKa: 3.741299
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.7378979
• LogD (pH = 7.4): 1.2054808
• Log P: 4.49684
• 摩尔折射率: 122.2635 cm^3
• 极化性: 49.401646 Å^3
• 极化表面积: 111.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false