tert-butyl 2-[(1-amino-3-{bis[2-(tert-butoxy)-2-oxoethyl]amino}propan-2-yl)[2-(tert-butoxy)-2-oxoethyl]amino]acetate

• ChemBase编号: 160288
• 分子式: C27H51N3O8
• 平均质量: 545.70914
• 单一同位素质量: 545.36761561
• SMILES: C(C(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N
• Canonical SMILES: NCC(N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H51N3O8/c1-24(2,3)35-20(31)15-29(16-21(32)36-25(4,5)6)14-19(13-28)30(17-22(33)37-26(7,8)9)18-23(34)38-27(10,11)12/h19H,13-18,28H2,1-12H3
• InChIKey: DDHOWLMKBOYJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[(1-amino-3-{bis[2-(tert-butoxy)-2-oxoethyl]amino}propan-2-yl)[2-(tert-butoxy)-2-oxoethyl]amino]acetate
• IUPAC传统名: tert-butyl 2-[(1-amino-3-{bis[2-(tert-butoxy)-2-oxoethyl]amino}propan-2-yl)[2-(tert-butoxy)-2-oxoethyl]amino]acetate
• 别名: rac (Aminomethyl)ethylenediaminetetraacetic Acid tetra-(t-Butyl Ester)

登记号

• PubChem SID: 162254423
• PubChem CID: 71313310

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.790054
• LogD (pH = 7.4): 0.26099554
• Log P: 2.1829453
• 摩尔折射率: 144.2644 cm^3
• 极化性: 58.146008 Å^3
• 极化表面积: 137.7 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Oil