(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)(15N)carbamoyl]propanoic acid

• ChemBase编号: 135448
• 分子式: C38H32N2O5
• 平均质量: 598.6578978
• 单一同位素质量: 598.22519192
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)[15NH]C(=O)C[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][C@H](C(=O)O)CC(=O)[15NH]C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C38H32N2O5/c41-35(40-38(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28)24-34(36(42)43)39-37(44)45-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33/h1-23,33-34H,24-25H2,(H,39,44)(H,40,41)(H,42,43)/t34-/m0/s1/i39+1,40+1
• InChIKey: KJYAFJQCGPUXJY-OVARWPCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)(^1^5N)carbamoyl]propanoic acid
• IUPAC传统名: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[triphenylmethyl(^1^5N)carbamoyl]propanoic acid
• 别名: Fmoc-N-三苯甲基-L-天冬酰胺-15N2; Fmoc-Asn(Trt)-OH-15N2

登记号

• MDL号: MFCD01073536
• PubChem SID: 162229722
• PubChem CID: 71309276

理论计算性质

• Acid pKa: 3.7839086
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.2594547
• LogD (pH = 7.4): 3.7074907
• Log P: 6.977194
• 摩尔折射率: 172.3816 cm^3
• 极化性: 67.686104 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 201-204 °C
• 质量偏移: M+2

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 95% (CP)
• 同位素纯度: 98 atom % 15N
• Mol. Weight: mol wt 598.62 by atom % calculation
• 线性分子式: Trt-15NHCOCH2CH(15NH-Fmoc)CO2H

详细说明

Sigma Aldrich - 668745

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.