2-(2-{3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanamido}acetamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 189437
• 分子式: C34H38N4O7
• 平均质量: 614.68812
• 单一同位素质量: 614.27404958
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)O)NC(=O)CNC(=O)C(NC(=O)OC(C)(C)C)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CNC(=O)C(Cc1ccc(cc1)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H38N4O7/c1-34(2,3)45-33(43)38-28(17-22-13-15-25(16-14-22)44-21-23-9-5-4-6-10-23)31(40)36-20-30(39)37-29(32(41)42)18-24-19-35-27-12-8-7-11-26(24)27/h4-16,19,28-29,35H,17-18,20-21H2,1-3H3,(H,36,40)(H,37,39)(H,38,43)(H,41,42)
• InChIKey: DQHHYLAXUIEGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanamido}acetamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-(2-{3-[4-(benzyloxy)phenyl]-2-[(tert-butoxycarbonyl)amino]propanamido}acetamido)-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164245347
• PubChem CID: 3709757

理论计算性质

• Acid pKa: 3.921159
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 2.664493
• LogD (pH = 7.4): 1.0472665
• Log P: 4.2498
• 摩尔折射率: 166.8715 cm^3
• 极化性: 66.0036 Å^3
• 极化表面积: 158.85 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds