pentafluorophenyl (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoate

• ChemBase编号: 152491
• 分子式: C43H30F5NO4S
• 平均质量: 751.759616
• 单一同位素质量: 751.18157055
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)SC[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)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C43H30F5NO4S/c44-35-36(45)38(47)40(39(48)37(35)46)53-41(50)34(49-42(51)52-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-54-43(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,49,51)/t34-/m0/s1
• InChIKey: FDAUCYDVXIPBDR-UMSFTDKQSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoate
• IUPAC传统名: pentafluorophenyl (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoate
• 别名: Nα-芴甲氧羰基-S-三苯甲基-L-半胱氨酸五氟苯酯; Nα-Fmoc-S-trityl-L-cysteine pentafluorophenyl ester; Fmoc-Cys(Trt)-OPfp

登记号

• CAS号: 115520-21-3
• MDL号: MFCD00065639
• Beilstein号: 4225739
• PubChem SID: 162246636; 24871046
• PubChem CID: 11050947

理论计算性质

• Acid pKa: 11.066633
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 10.843861
• LogD (pH = 7.4): 10.843779
• Log P: 10.843862
• 摩尔折射率: 197.7809 cm^3
• 极化性: 75.802895 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 13
• 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: 2-8°C

产品相关信息

• 纯度: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C43H30F5NO4S

详细说明

Sigma Aldrich - 47476

包装
5 g in poly bottle