methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 188906
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: C(=O)(NC(C(=O)OC)Cc1c[nH]c2c1cccc2)C(NC(=O)OCc1ccccc1)C(C)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H29N3O5/c1-16(2)22(28-25(31)33-15-17-9-5-4-6-10-17)23(29)27-21(24(30)32-3)13-18-14-26-20-12-8-7-11-19(18)20/h4-12,14,16,21-22,26H,13,15H2,1-3H3,(H,27,29)(H,28,31)
• InChIKey: GMCXBLPYMWJNTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164244816
• PubChem CID: 3751293

理论计算性质

• Acid pKa: 12.275449
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.835858
• LogD (pH = 7.4): 3.835853
• Log P: 3.835858
• 摩尔折射率: 122.9449 cm^3
• 极化性: 49.24821 Å^3
• 极化表面积: 109.52 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds