pentafluorophenyl (2S)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoate

• ChemBase编号: 152620
• 分子式: C32H31F5N2O6
• 平均质量: 634.590356
• 单一同位素质量: 634.21022782
• SMILES: CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)Oc1c(c(c(c(c1F)F)F)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1c(F)c(F)c(c(c1F)F)F)CCCCNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C32H31F5N2O6/c1-32(2,3)45-30(41)38-15-9-8-14-22(29(40)44-28-26(36)24(34)23(33)25(35)27(28)37)39-31(42)43-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,38,41)(H,39,42)/t22-/m0/s1
• InChIKey: HLNVSYQQDWNJRI-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl (2S)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoate
• IUPAC传统名: pentafluorophenyl (2S)-6-[(tert-butoxycarbonyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoate
• 别名: Nα-芴甲氧羰基-Nε-叔丁氧羰基-L-赖氨酸五氟苯酯; Nε-Boc-Nα-Fmoc-L-赖氨酸五氟苯酯; Nα-Fmoc-Nε-Boc-L-lysine pentafluorophenyl ester; Nε-Boc-Nα-Fmoc-L-lysine pentafluorophenyl ester; Fmoc-Lys(Boc)-OPfp

登记号

• CAS号: 86060-98-2
• MDL号: MFCD00065661
• Beilstein号: 3582983
• PubChem SID: 24871012; 162246764
• PubChem CID: 11146634

理论计算性质

• Acid pKa: 10.73091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.9228735
• LogD (pH = 7.4): 6.9226966
• Log P: 6.922876
• 摩尔折射率: 152.391 cm^3
• 极化性: 59.023754 Å^3
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥96.0% (TLC)
• Empirical Formula (Hill Notation): C32H31F5N2O6