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

• ChemBase编号: 152870
• 分子式: C31H51N3O6
• 平均质量: 561.75314
• 单一同位素质量: 561.37778637
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OCc1ccccc1)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H28N2O6.C12H23N/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23);11-13H,1-10H2/t15-;/m0./s1
• InChIKey: BQERJWRZLXZNIO-RSAXXLAASA-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; N-cyclohexylcyclohexanamine
• IUPAC传统名: (2S)-6-{[(benzyloxy)carbonyl]amino}-2-[(tert-butoxycarbonyl)amino]hexanoic acid; dicha
• 别名: Nα-叔丁氧羰基-Nε-苄氧羰基-L-赖氨酸 二环己基铵盐; Nε-Z-Nα-Boc-L-赖氨酸 二环己基铵盐; Boc-Lys(Z)-OH 二环己基铵盐; Nα-Boc-Nε-Z-L-lysine (dicyclohexylammonium) salt; Nε-Z-Nα-Boc-L-lysine (dicyclohexylammonium) salt; Boc-Lys(Z)-OH (dicyclohexylammonium) salt

登记号

• CAS号: 16948-04-2
• EC号: 241-018-0
• MDL号: MFCD00066511
• Beilstein号: 4121117
• PubChem SID: 162247013; 24849527
• PubChem CID: 2724764

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: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 114-116 °C
• 比旋光度: [α]20/D -5.2±0.5°, c = 1% in acetic acid

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: ≥99.0% (NT)
• 燃烧残渣: ≤0.05%
• Empirical Formula (Hill Notation): C19H28N2O6 · C12H23N

详细说明

Sigma Aldrich - 15540

包装
5 g in glass bottle