(2S)-6-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid

• ChemBase编号: 139102
• 分子式: C19H28N2O6
• 平均质量: 381.4288289
• 单一同位素质量: 381.19177152
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCC[15NH]C(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(OCc1ccccc1)[15NH]CCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H28N2O6/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/t15-/m0/s1/i20+1
• InChIKey: BDHUTRNYBGWPBL-QYYFNWSZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-6-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid
• IUPAC传统名: (2S)-6-{[(benzyloxy)carbonyl]amino}-2-[(tert-butoxycarbonyl)amino]hexanoic acid
• 别名: Nα-(tert-Butoxycarbonyl)-Nε-(carbobenzyloxy)-L-lysine-ε-15N; L-Lysine-ε-15N1, αN-tBoc, εN-Cbz derivative; Boc-Lys(Z)-OH-ε-15N

登记号

• CAS号: 287484-38-2
• MDL号: MFCD01075625
• PubChem SID: 162233352; 24872522
• PubChem CID: 16213458

理论计算性质

• Acid pKa: 3.7663484
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2093933
• LogD (pH = 7.4): -0.3334177
• Log P: 2.9440963
• 摩尔折射率: 98.3625 cm^3
• 极化性: 38.651093 Å^3
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 76-79 °C(lit.)
• 质量偏移: M+1

安全信息

• 德国WGK号: 3

产品相关信息

• 同位素纯度: 98 atom % 15N
• Mol. Weight: mol wt 381.41 by atom % calculation
• 线性分子式: (Cbz)H15N(CH2)4CH(NH-t-Boc)CO2H

详细说明

Sigma Aldrich - 490075

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.