6-(3-phenylpropanamido)hexanoic acid

• ChemBase编号: 167550
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: c1cccc(c1)CCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(CCc1ccccc1)NCCCCCC(=O)O
• InChI: InChI=1S/C15H21NO3/c17-14(11-10-13-7-3-1-4-8-13)16-12-6-2-5-9-15(18)19/h1,3-4,7-8H,2,5-6,9-12H2,(H,16,17)(H,18,19)
• InChIKey: ZIHJXSNRVVFXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-phenylpropanamido)hexanoic acid
• IUPAC传统名: 6-(3-phenylpropanamido)hexanoic acid
• 别名: 6-[(1-Oxo-3-phenylpropyl)amino]hexanoic Acid; 6-[(3-Phenylpropanoyl)amino]hexanoic Acid; 6-[(3-Phenylpropionyl)amino]hexanoic Acid; N-Dihydrocinnamoylaminocaproic Acid

登记号

• CAS号: 178622-38-3
• PubChem SID: 162261683
• PubChem CID: 4573507

理论计算性质

• Acid pKa: 4.471866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2994117
• LogD (pH = 7.4): -0.46650237
• Log P: 2.3650908
• 摩尔折射率: 73.4265 cm^3
• 极化性: 28.622763 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMF; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - D448800

N-Dihydrocinnamoylaminocaproic acid is used in the synthesis of a novel class of hedgehog antagonists derived from Cyclopamine (C988400).

参考文献

• Kumar, S., et al.: Bioorg. Med. Chem., 16, 2764 (2004)
• Nagata, R., et al.: J. Pharmacol., 55, 129 91991), Kubo, M., et al.: Cancer Res., 64, 6071 (2004)
• Dwyer, J., et al.: J. Biol. Chem., 282, 8959 (2004)