tert-butyl N-(2-hydroxybut-3-en-1-yl)-N-(2-methyl-1-{[3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl}propyl)carbamate

• ChemBase编号: 162591
• 分子式: C26H41N3O5
• 平均质量: 475.62084
• 单一同位素质量: 475.30462143
• SMILES: N(C(=O)C(NC(=O)C(N(CC(C=C)O)C(=O)OC(C)(C)C)C(C)C)CC(C)C)c1ccccc1
• Canonical SMILES: C=CC(CN(C(C(=O)NC(C(=O)Nc1ccccc1)CC(C)C)C(C)C)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C26H41N3O5/c1-9-20(30)16-29(25(33)34-26(6,7)8)22(18(4)5)24(32)28-21(15-17(2)3)23(31)27-19-13-11-10-12-14-19/h9-14,17-18,20-22,30H,1,15-16H2,2-8H3,(H,27,31)(H,28,32)
• InChIKey: LYIPCWQYOCWNLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(2-hydroxybut-3-en-1-yl)-N-(2-methyl-1-{[3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl}propyl)carbamate
• IUPAC传统名: tert-butyl N-(2-hydroxybut-3-en-1-yl)-N-(2-methyl-1-{[3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl}propyl)carbamate
• 别名: (R,S)-N-t-Boc-2-(2-hydroxy-3-butenyl)-L-val-L-leu phenylamide; (R,S)-N-t-Boc-alpha-(2-hydroxy-3-butenyl)-L-valinyl-L-leucinyl Anilide

登记号

• PubChem SID: 162256726
• PubChem CID: 45038403

理论计算性质

• Acid pKa: 12.599507
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.277365
• LogD (pH = 7.4): 4.277363
• Log P: 4.277365
• 摩尔折射率: 133.6361 cm^3
• 极化性: 51.854008 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Ethyl Acetate
• 外观: Waxy Solid