2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methyl-3-{[2-(pyridin-4-yl)ethyl]sulfanyl}butanoic acid

• ChemBase编号: 38904
• 分子式: C27H28N2O4S
• 平均质量: 476.58722
• 单一同位素质量: 476.17697839
• SMILES: C(C(SCCc1ccncc1)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC(C(SCCc1ccncc1)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H28N2O4S/c1-27(2,34-16-13-18-11-14-28-15-12-18)24(25(30)31)29-26(32)33-17-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-12,14-15,23-24H,13,16-17H2,1-2H3,(H,29,32)(H,30,31)
• InChIKey: HGHPMXLJJCFZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methyl-3-{[2-(pyridin-4-yl)ethyl]sulfanyl}butanoic acid
• IUPAC传统名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methyl-3-{[2-(pyridin-4-yl)ethyl]sulfanyl}butanoic acid
• 别名: Fmoc-S-[2-(4-pyridyl)ethyl]-DL-penicillamine

登记号

• MDL号: MFCD02682565
• PubChem SID: 161002211
• PubChem CID: 46737379

理论计算性质

• Acid pKa: 3.72259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4455733
• LogD (pH = 7.4): 1.9938202
• Log P: 3.6020045
• 摩尔折射率: 133.2157 cm^3
• 极化性: 53.047115 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 10
• 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