tert-butyl 2-{[(2S)-1-(4-aminophenyl)-3-{bis[2-(tert-butoxy)-2-oxoethyl]amino}propan-2-yl][2-(tert-butoxy)-2-oxoethyl]amino}acetate

• ChemBase编号: 159833
• 分子式: C33H55N3O8
• 平均质量: 621.8051
• 单一同位素质量: 621.39891574
• SMILES: c1c(ccc(c1)C[C@@H](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: Nc1ccc(cc1)C[C@H](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/C33H55N3O8/c1-30(2,3)41-26(37)19-35(20-27(38)42-31(4,5)6)18-25(17-23-13-15-24(34)16-14-23)36(21-28(39)43-32(7,8)9)22-29(40)44-33(10,11)12/h13-16,25H,17-22,34H2,1-12H3/t25-/m0/s1
• InChIKey: NBILLEYSBXFQAU-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-{[(2S)-1-(4-aminophenyl)-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-{[(2S)-1-(4-aminophenyl)-3-{bis[2-(tert-butoxy)-2-oxoethyl]amino}propan-2-yl][2-(tert-butoxy)-2-oxoethyl]amino}acetate
• 别名: N,N'-[(1S)-1-[(4-Aminophenyl)methyl]-1,2-ethanediyl]bis[N-[2-(1,1-dimethylethoxy)-2-oxoethyl]glycine Bis(1,1-dimethylethyl) Ester; (S)-4-Aminobenzyl Ethylenediaminetetraacetic Acid Tetra(t-butyl) Ester

登记号

• CAS号: 143106-46-1
• PubChem SID: 162253968
• PubChem CID: 10054653

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.0659447
• LogD (pH = 7.4): 4.1628013
• Log P: 4.1641374
• 摩尔折射率: 170.3826 cm^3
• 极化性: 67.2519 Å^3
• 极化表面积: 137.7 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Yellow Oil

安全信息

• 保存条件: Refrigerator