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

• ChemBase编号: 189466
• 分子式: C26H28N4O6
• 平均质量: 492.52372
• 单一同位素质量: 492.20088464
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)NCC(=O)NC(C(=O)O)Cc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CNC(=O)C1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H28N4O6/c31-23(29-21(25(33)34)13-18-14-27-20-10-5-4-9-19(18)20)15-28-24(32)22-11-6-12-30(22)26(35)36-16-17-7-2-1-3-8-17/h1-5,7-10,14,21-22,27H,6,11-13,15-16H2,(H,28,32)(H,29,31)(H,33,34)
• InChIKey: DTTZIOJYDSISDA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245376
• PubChem CID: 3779182

理论计算性质

• Acid pKa: 3.8059165
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.27336994
• LogD (pH = 7.4): -1.2898065
• Log P: 1.9698513
• 摩尔折射率: 129.6728 cm^3
• 极化性: 51.342285 Å^3
• 极化表面积: 140.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

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