tert-butyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-(benzylsulfanyl)-3-methyl-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamate

• ChemBase编号: 106670
• 分子式: C23H35N3O5S
• 平均质量: 465.6061
• 单一同位素质量: 465.22974224
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)SCc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)SCc1ccccc1)C(C)C)C)C
• InChI: InChI=1S/C23H35N3O5S/c1-14(2)18(21(29)32-13-17-11-9-8-10-12-17)26-20(28)15(3)24-19(27)16(4)25-22(30)31-23(5,6)7/h8-12,14-16,18H,13H2,1-7H3,(H,24,27)(H,25,30)(H,26,28)/t15-,16-,18-/m0/s1
• InChIKey: LVQZEPSBBOUHGD-BQFCYCMXSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-(benzylsulfanyl)-3-methyl-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-(benzylsulfanyl)-3-methyl-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamate
• 别名: Boc-Ala-Ala-Val-Thiobenzyl Ester; Boc-AAV-Thiobenzyl Ester; Boc-Ala-Ala-Val-Thiobenzyl Ester

登记号

• PubChem SID: 162106022
• PubChem CID: 25108816

理论计算性质

• Acid pKa: 12.04346
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2490618
• LogD (pH = 7.4): 3.2490532
• Log P: 3.249062
• 摩尔折射率: 124.6873 cm^3
• 极化性: 49.16018 Å^3
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

参考文献

• Harper, J.W., Ramirez, G. et al., Anal. Biochem., 118:382 (1981).