tert-butyl 3-(2-{[(tert-butoxy)carbonyl]amino}-2-({1-[3-(sulfanylcarbamoyl)phenyl]-1,4,7,10-tetraoxadodecan-12-yl}carbamoyl)acetamido)propanoate

• ChemBase编号: 163224
• 分子式: C30H48N4O11S
• 平均质量: 672.78732
• 单一同位素质量: 672.30402938
• SMILES: N(CCOCCOCCOCCOc1cccc(c1)C(=O)NS)C(=O)C(C(=O)NCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: SNC(=O)c1cccc(c1)OCCOCCOCCOCCNC(=O)C(C(=O)NCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H48N4O11S/c1-29(2,3)44-23(35)10-11-31-26(37)24(33-28(39)45-30(4,5)6)27(38)32-12-13-40-14-15-41-16-17-42-18-19-43-22-9-7-8-21(20-22)25(36)34-46/h7-9,20,24,46H,10-19H2,1-6H3,(H,31,37)(H,32,38)(H,33,39)(H,34,36)
• InChIKey: GYNKDJOZCMTLDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(2-{[(tert-butoxy)carbonyl]amino}-2-({1-[3-(sulfanylcarbamoyl)phenyl]-1,4,7,10-tetraoxadodecan-12-yl}carbamoyl)acetamido)propanoate
• IUPAC传统名: tert-butyl 3-{2-[(tert-butoxycarbonyl)amino]-2-({1-[3-(sulfanylcarbamoyl)phenyl]-1,4,7,10-tetraoxadodecan-12-yl}carbamoyl)acetamido}propanoate
• 别名: 6-[[(1,1-Dimethylethoxy)carbonyl]amino]-19-[3-[(mercaptoamino)carbonyl]phenoxy]-5,7-dioxo-11,14,17-trioxa-4,8-diazanonadecanoic Acid 1,1-Dimethylethyl Ester; tert-Butyl 14-(N-Boc-amino)-1-[3-(mercaptocarbamoyl)phenoxy]-13,15-dioxo-3,6,9-trioxa- 12,16-diazanonadecan-19-oate

登记号

• CAS号: 1076199-60-4
• PubChem SID: 162257359
• PubChem CID: 45038502

理论计算性质

• Acid pKa: 12.337076
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 1.1834191
• LogD (pH = 7.4): 1.1834147
• Log P: 1.1834192
• 摩尔折射率: 168.1699 cm^3
• 极化性: 66.62511 Å^3
• 极化表面积: 188.85 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dimethyl Sulfoxide; Ethanol; Ethyl Acetate
• 外观: Clear Oil