2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 188891
• 分子式: C26H30N4O6
• 平均质量: 494.5396
• 单一同位素质量: 494.2165347
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)O)NC(=O)CNC(=O)C(NC(=O)OCc1ccccc1)C(C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CNC(=O)C(C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H30N4O6/c1-16(2)23(30-26(35)36-15-17-8-4-3-5-9-17)24(32)28-14-22(31)29-21(25(33)34)12-18-13-27-20-11-7-6-10-19(18)20/h3-11,13,16,21,23,27H,12,14-15H2,1-2H3,(H,28,32)(H,29,31)(H,30,35)(H,33,34)
• InChIKey: QLXOMMQGDJICAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244801
• PubChem CID: 4435541

理论计算性质

• Acid pKa: 3.8059165
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 0.88819957
• LogD (pH = 7.4): -0.6749768
• Log P: 2.5846808
• 摩尔折射率: 130.9793 cm^3
• 极化性: 52.064133 Å^3
• 极化表面积: 149.62 Å^2
• 可自由旋转的化学键: 12
• 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