2-[4-(pyren-1-yl)butanamido]acetic acid

• ChemBase编号: 177133
• 分子式: C22H19NO3
• 平均质量: 345.39116
• 单一同位素质量: 345.13649347
• SMILES: c12c3c(c(cc1)CCCC(=O)NCC(=O)O)ccc1c3c(cc2)ccc1
• Canonical SMILES: O=C(NCC(=O)O)CCCc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C22H19NO3/c24-19(23-13-20(25)26)6-2-3-14-7-8-17-10-9-15-4-1-5-16-11-12-18(14)22(17)21(15)16/h1,4-5,7-12H,2-3,6,13H2,(H,23,24)(H,25,26)
• InChIKey: ZYPJIZQPSJBSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyren-1-yl)butanamido]acetic acid
• IUPAC传统名: [4-(pyren-1-yl)butanamido]acetic acid
• 别名: Py-Gly; N-[1-Oxo-4-(1-pyrenyl)butyl]glycine; N-4-(1-Pyrene)butyroylglycine

登记号

• CAS号: 228414-55-9
• PubChem SID: 164233043
• PubChem CID: 4395235

理论计算性质

• Acid pKa: 4.0402226
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2346225
• LogD (pH = 7.4): 0.56998193
• Log P: 3.70553
• 摩尔折射率: 100.0357 cm^3
• 极化性: 42.292553 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P981000

Of interest for the investigation of site specific photocleavage of proteins.

参考文献

• Kumar, C.V. and Buranaprapuk, A.: J. Am. Chem. Soc., 121, 4262-4270 (1999)