(2S)-4-[(5R)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase编号: 79796
• 分子式: C29H36N2O7
• 平均质量: 524.60534
• 单一同位素质量: 524.2522515
• SMILES: OC(=O)[C@H](CC[C@@H]1CN(C(O1)(C)C)C(=O)OC(C)(C)C)NC(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC[C@@H]1CN(C(O1)(C)C)C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H36N2O7/c1-28(2,3)38-27(35)31-16-18(37-29(31,4)5)14-15-24(25(32)33)30-26(34)36-17-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h6-13,18,23-24H,14-17H2,1-5H3,(H,30,34)(H,32,33)/t18-,24+/m1/s1
• InChIKey: KUPOJGPFHOHVKW-KOSHJBKYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[(5R)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC传统名: (2S)-4-[(5R)-3-(tert-butoxycarbonyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• 别名: (2S,5R)-2-Amino-4-[3-(tert-butoxycarbonyl)-2,2-dimethyloxazolidin-5-yl]butanoic acid, N2-FMOC protected

登记号

• MDL号: MFCD09998732
• PubChem SID: 162044559
• PubChem CID: 11307003

理论计算性质

• Acid pKa: 3.647845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.764403
• LogD (pH = 7.4): 1.2878455
• Log P: 4.6135845
• 摩尔折射率: 140.4763 cm^3
• 极化性: 56.130444 Å^3
• 极化表面积: 114.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant