(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[8-hydroxy-5-(propane-2-sulfonyl)quinolin-2-yl]propanoic acid

• ChemBase编号: 160091
• 分子式: C30H28N2O7S
• 平均质量: 560.61752
• 单一同位素质量: 560.16172225
• SMILES: c1cc(c2c(c1S(=O)(=O)C(C)C)ccc(n2)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc2c(n1)c(O)ccc2S(=O)(=O)C(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H28N2O7S/c1-17(2)40(37,38)27-14-13-26(33)28-23(27)12-11-18(31-28)15-25(29(34)35)32-30(36)39-16-24-21-9-5-3-7-19(21)20-8-4-6-10-22(20)24/h3-14,17,24-25,33H,15-16H2,1-2H3,(H,32,36)(H,34,35)/t25-/m0/s1
• InChIKey: ZGZWDZWBUMFFGN-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[8-hydroxy-5-(propane-2-sulfonyl)quinolin-2-yl]propanoic acid
• IUPAC传统名: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[8-hydroxy-5-(propane-2-sulfonyl)quinolin-2-yl]propanoic acid
• 别名: (S)-2-Amino-Nα-(9-fluorenylmethyloxycarbonyl)-3-(8-hydroxy-5-(N,N-dimethyl)quinoline-2-yl)propionic Acid; Fmoc-Sox-OH; (S)-2-Amino-Nα-Fmoc-3-(8-hydroxy-5-(N,N-dimethyl)quinoline-2-yl)propionic Acid

登记号

• PubChem SID: 162254226
• PubChem CID: 71313222

理论计算性质

• Acid pKa: 3.1863804
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.1947742
• LogD (pH = 7.4): 0.75802034
• Log P: 4.355974
• 摩尔折射率: 147.5255 cm^3
• 极化性: 60.478443 Å^3
• 极化表面积: 142.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - A609640

A modular and tunable chemosensor Scaffold for divalent zinc. Selective and tunable chemosensors for selected transition metal ions have the potential to afford qualitative and quantitative information about the presemce, distribution and concentration of

参考文献

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• Frederickson, C.J., et al.: BioMetals, 14, 353 (1984)
• Franz, K., et al.: ChemBioChem., 4, 265 (1984)