3-[2-(2-{2-[2-(2-{[3-(tert-butoxy)-3-oxopropyl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}acetamido)ethoxy]ethoxy}ethoxy)ethoxy]benzoic acid

• ChemBase编号: 162479
• 分子式: C30H47N3O12
• 平均质量: 641.70708
• 单一同位素质量: 641.31597396
• SMILES: C(C)(C)(C)OC(=O)CCNC(=O)C(C(=O)NCCOCCOCCOCCOc1cc(ccc1)C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)NCCC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1cccc(c1)C(=O)O
• InChI: InChI=1S/C30H47N3O12/c1-29(2,3)44-23(34)10-11-31-25(35)24(33-28(39)45-30(4,5)6)26(36)32-12-13-40-14-15-41-16-17-42-18-19-43-22-9-7-8-21(20-22)27(37)38/h7-9,20,24H,10-19H2,1-6H3,(H,31,35)(H,32,36)(H,33,39)(H,37,38)
• InChIKey: GXQWMSFJRGMWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-{2-[2-(2-{[3-(tert-butoxy)-3-oxopropyl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}acetamido)ethoxy]ethoxy}ethoxy)ethoxy]benzoic acid
• IUPAC传统名: 3-[2-(2-{2-[2-(2-{[3-(tert-butoxy)-3-oxopropyl]carbamoyl}-2-[(tert-butoxycarbonyl)amino]acetamido)ethoxy]ethoxy}ethoxy)ethoxy]benzoic acid
• 别名: 19-(3-Carboxyphenoxy)-6-[[(1,1-dimethylethoxy)carbonyl]amino]-5,7-dioxo-11,14,17-trioxa-4,8-diazanonadecanoic Acid 1-(1,1-Dimethylethyl) Ester; 3-[14-(N-Boc-amino)-21,21-dimethyl-13,15,19-trioxo-3,6,9,20-tetraoxa-12,16-diazadocosyloxy]benzoic Acid

登记号

• CAS号: 1076199-17-1
• PubChem SID: 162256614
• PubChem CID: 45038386

理论计算性质

• Acid pKa: 3.8379965
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -0.41754398
• LogD (pH = 7.4): -1.9965585
• Log P: 1.2479625
• 摩尔折射率: 160.5919 cm^3
• 极化性: 63.08382 Å^3
• 极化表面积: 197.05 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; Dimetyhyl Sulfoxide; Ethanol; Ethyl Acetate
• 外观: Clear Oil