(2S)-2-{[(tert-butoxy)carbonyl]amino}-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid; N-cyclohexylcyclohexanamine

• ChemBase编号: 139188
• 分子式: C27H49N3O6
• 平均质量: 511.69446
• 单一同位素质量: 511.3621363
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC=C)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.C=CCOC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H26N2O6.C12H23N/c1-5-10-22-13(20)16-9-7-6-8-11(12(18)19)17-14(21)23-15(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5,11H,1,6-10H2,2-4H3,(H,16,20)(H,17,21)(H,18,19);11-13H,1-10H2/t11-;/m0./s1
• InChIKey: TXVAVNGGMCSJEA-MERQFXBCSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl]amino}-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid; N-cyclohexylcyclohexanamine
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)amino]-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid; dicha
• 别名: Nα-叔丁氧羰基-Nδ-烯丙氧羰基-L-赖氨酸 二环己基铵盐; Nδ-Alloc-Nα-Boc-L-赖氨酸 二环己基铵盐; Boc-Lys(Alloc)-OH 二环己基铵盐; Nα-Boc-Nδ-Alloc-L-lysine (dicyclohexylammonium) salt; Nδ-Alloc-Nα-Boc-L-lysine (dicyclohexylammonium) salt; Boc-Lys(Alloc)-OH (dicyclohexylammonium) salt; Dicyclohexylamine (S)-6-(((allyloxy)carbonyl)amino)-2-((tert-butoxycarbonyl)amino)hexanoate

登记号

• CAS号: 110637-52-0
• MDL号: MFCD00273410
• Beilstein号: 5217141
• PubChem SID: 162233436; 24886530
• PubChem CID: 16218460

理论计算性质

• Acid pKa: 3.7663484
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.21617001
• LogD (pH = 7.4): -1.326641
• Log P: 1.9508729
• 摩尔折射率: 82.9126 cm^3
• 极化性: 32.555412 Å^3
• 极化表面积: 113.96 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

产品相关信息

• 纯度: ≥97.0%; 95+%
• Empirical Formula (Hill Notation): C15H26N2O6 · C12H23N