(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(prop-2-en-1-yloxy)carbonyl]amino}butanoic acid; N-cyclohexylcyclohexanamine

• ChemBase编号: 152098
• 分子式: C25H45N3O6
• 平均质量: 483.6413
• 单一同位素质量: 483.33083618
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCNC(=O)OCC=C)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.C=CCOC(=O)NCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H22N2O6.C12H23N/c1-5-8-20-11(18)14-7-6-9(10(16)17)15-12(19)21-13(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5,9H,1,6-8H2,2-4H3,(H,14,18)(H,15,19)(H,16,17);11-13H,1-10H2/t9-;/m0./s1
• InChIKey: YICPGWNKDOPUOG-FVGYRXGTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(prop-2-en-1-yloxy)carbonyl]amino}butanoic acid; N-cyclohexylcyclohexanamine
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)amino]-4-{[(prop-2-en-1-yloxy)carbonyl]amino}butanoic acid; dicha
• 别名: Nα-Boc-Nγ-Alloc-L-2,4-二氨基丁酸 二环己基铵盐; Nγ-Alloc-Nα-Boc-L-2,4-二氨基丁酸 二环己基铵盐; Boc-Dab(Alloc)-OH 二环己基铵盐; Nα-Boc-Nγ-Alloc-L-2,4-diaminobutyric acid (dicyclohexylammonium) salt; Nγ-Alloc-Nα-Boc-L-2,4-diaminobutyric acid (dicyclohexylammonium) salt; Boc-Dab(Alloc)-OH (dicyclohexylammonium) salt

登记号

• CAS号: 327156-92-3
• MDL号: MFCD01862280
• PubChem SID: 24887887; 162246243
• PubChem CID: 16218570

理论计算性质

• Acid pKa: 3.7820134
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.73062783
• LogD (pH = 7.4): -2.2816088
• Log P: 0.9889416
• 摩尔折射率: 73.667 cm^3
• 极化性: 28.910408 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

• 比旋光度: [α]20/D -22±2°, c = 1% in ethyl acetate

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% (HPLC)
• Empirical Formula (Hill Notation): C13H22N2O6 · C12H23N

详细说明

Sigma Aldrich - 81717

包装
1 g in poly bottle