tert-butyl (2S)-1-[(3S)-3-{[(3S)-3-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutyl]amino}-4-(tert-butoxy)-4-oxobutyl]azetidine-2-carboxylate

• ChemBase编号: 163189
• 分子式: C32H51N3O8
• 平均质量: 605.76264
• 单一同位素质量: 605.36761561
• SMILES: [C@H]1(CCN1CC[C@H](NCC[C@@H](C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)OC(C)(C)C)CCN[C@H](C(=O)OC(C)(C)C)CCN1CC[C@H]1C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C32H51N3O8/c1-30(2,3)41-26(36)23(16-19-35-20-17-25(35)28(38)43-32(7,8)9)33-18-15-24(27(37)42-31(4,5)6)34-29(39)40-21-22-13-11-10-12-14-22/h10-14,23-25,33H,15-21H2,1-9H3,(H,34,39)/t23-,24-,25-/m0/s1
• InChIKey: PTTVLGUWTOBRKJ-SDHOMARFSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-1-[(3S)-3-{[(3S)-3-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutyl]amino}-4-(tert-butoxy)-4-oxobutyl]azetidine-2-carboxylate
• IUPAC传统名: tert-butyl (2S)-1-[(3S)-3-{[(3S)-3-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutyl]amino}-4-(tert-butoxy)-4-oxobutyl]azetidine-2-carboxylate
• 别名: (2S,3'S,3''S)-N-[3-[3-tert-Butoxycarbonyl-3-benzyloxycarbonylamino(propylamino)]-3-tert-butoxycarbonylpropyl]azetidine-2-carboxylic Acid tert-Butyl Ester

登记号

• PubChem SID: 162257324
• PubChem CID: 71314345

理论计算性质

• Acid pKa: 13.487719
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9343102
• LogD (pH = 7.4): 3.8310735
• Log P: 3.8691273
• 摩尔折射率: 162.1833 cm^3
• 极化性: 64.76057 Å^3
• 极化表面积: 132.5 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: Chloroform; Dichloromethane
• 外观: Colourless Oil