2-[5-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-5-oxopentanamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 185104
• 分子式: C31H31N3O7
• 平均质量: 557.59374
• 单一同位素质量: 557.21620035
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)C(NC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)CCC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C31H31N3O7/c35-28(40-19-21-9-3-1-4-10-21)16-15-26(34-31(39)41-20-22-11-5-2-6-12-22)29(36)33-27(30(37)38)17-23-18-32-25-14-8-7-13-24(23)25/h1-14,18,26-27,32H,15-17,19-20H2,(H,33,36)(H,34,39)(H,37,38)
• InChIKey: VPOFTLMLPCNYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-5-oxopentanamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-[5-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-5-oxopentanamido]-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164241014
• PubChem CID: 3832057

理论计算性质

• Acid pKa: 3.6455312
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.4682698
• LogD (pH = 7.4): 0.9930813
• Log P: 4.3196855
• 摩尔折射率: 149.3523 cm^3
• 极化性: 59.357277 Å^3
• 极化表面积: 146.82 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: Rare Derivatives of Natural Compounds