Boc-PNA-A(Z)-OH
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Boc-PNA-A(Z)-OH

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A Boc PNA monomer that is a building block for the synthesis of PNA oligomers.

Category
Boc PNA Monomers
Catalog number
BAT-014352
CAS number
149376-69-2
Molecular Formula
C24H29N7O7
Molecular Weight
527.54
Boc-PNA-A(Z)-OH
IUPAC Name
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
Synonyms
Boc-A(Z)-Aeg-OH
Appearance
White to Off-white Powder
Purity
98%
Storage
-20°C for long term storage
InChI
InChI=1S/C24H29N7O7/c1-24(2,3)38-22(35)25-9-10-30(12-18(33)34)17(32)11-31-15-28-19-20(26-14-27-21(19)31)29-23(36)37-13-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,25,35)(H,33,34)(H,26,27,29,36)
InChI Key
HNSNKXSLRGSKQN-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)OC(=O)NCCN(CC(=O)O)C(=O)CN1C=NC2=C(N=CN=C21)NC(=O)OCC3=CC=CC=C3
1. Theoretical Study of NO Adsorption by Hydroxyl-Containing Char with the Participation of Na/K
Long Chen, Jiancheng Yang, Mingkai Zhang, Mengkai Gao, Jiachun Su, Yuan Huang, Zhikun Zhang, Zhuozhi Wang, Lianfei Xu, Boxiong Shen Langmuir. 2022 Aug 16;38(32):9940-9954. doi: 10.1021/acs.langmuir.2c01244. Epub 2022 Aug 2.
The study of the effects of Na and K on the heterogeneous adsorption of hydroxyl-containing char with NO is important for the clean utilization of high alkali coal. In this paper, the effects of Na/K atoms on the adsorption of NO on the char surface were investigated at the GGA-PBE level by choosing zigzag type, armchair type, and saturated hydroxyl-containing char structures based on DFT. It was found that the adsorption stability of NO on structures with active sites was greater for sites close to the hydroxyl group than that for sites far from the hydroxyl group. The stability of char doped by Na/K is related to the char structure and the position of functional groups. The most stable Na/K doped structures are Z-OH-2 (Eads= -350.50 kJ/mol) and A-OH-1-2 (Eads= -339.17 kJ/mol), respectively. The participation of Na/K can increase the adsorption energy of the three structures with NO, and especially the adsorption energy of saturated char with NO is increased by as much as 5 times. The reason for that is the promotion of the hybridization of the C and NO p orbitals. The comprehensive analysis of electrostatic potential, charge transfer, and front orbitals indicates that the effects of decorated sodium and potassium atoms on the char surface are very similar. This study lays a theoretical foundation for the study of the heterogeneous reduction process.
2. Enhanced β-turn conformational stability of tripeptides containing ΔPhe in cis over trans configuration
Mariusz Jaremko, Lukasz Jaremko, Adam Mazur, Maciej Makowski, Marek Lisowski Amino Acids. 2013 Oct;45(4):865-75. doi: 10.1007/s00726-013-1534-9. Epub 2013 Jun 28.
Conformations of three pairs of dehydropeptides with the opposite configuration of the ΔPhe residue, Boc-Gly-Δ(Z/E)Phe-Phe-p-NA (Z- p -NA and E- p -NA), Boc-Gly-Δ(Z/E)Phe-Phe-OMe (Z-OMe and E-OMe), and Boc-Gly-Δ(Z/E)Phe-Phe-OH (Z-OH and E-OH) were compared on the basis of CD and NMR studies in MeOH, TFE, and DMSO. The CD results were used as the additional input data for the NMR-based calculations of the detailed solution conformations of the peptides. It was found that Z- p -NA, E- p -NA, Z-OMe, and Z-OH adopt the β-turn conformations and E-OMe and E-OH are unordered. There are two overlapping type III β-turns in Z- p -NA, type II' β-turn in E- p -NA, and type II β-turn in Z-OMe and Z-OH. The results obtained indicate that in the case of methyl esters and peptides with a free carboxyl group, Δ(Z)Phe is a much stronger inducer of ordered conformations than Δ(E)Phe. It was also found that temperature coefficients of the amide protons are not reliable indicators of intramolecular hydrogen bonds donors in small peptides.
3. Sulfur-Containing Analogues of the Reactive [CuOH]2+ Core
Wen Wu, Jacqui Tehranchi De Hont, Riffat Parveen, Bess Vlaisavljevich, William B Tolman Inorg Chem. 2021 Apr 5;60(7):5217-5223. doi: 10.1021/acs.inorgchem.1c00216. Epub 2021 Mar 18.
With the aim of drawing comparisons to the highly reactive complex LCuOH (L = bis(2,6-diisopropylphenylcarboxamido)pyridine), the complexes [Bu4N][LCuSR] (R = H or Ph) were prepared, characterized by spectroscopy and X-ray crystallography, and oxidized at low temperature to generate the species assigned as LCuSR on the basis of spectroscopy and theory. Consistent with the smaller electronegativity of S versus O, redox potentials for the LCuSR-/0 couples were ~50 mV lower than for LCuOH-/0, and the rates of the proton-coupled electron transfer reactions of LCuSR with anhydrous 1-hydroxy-2,2,6,6-tetramethyl-piperidine at -80 °C were significantly slower (by more than 100 times) than the same reaction of LCuOH. Density functional theory (DFT) and time-dependent DFT calculations on LCuZ (Z = OH, SH, SPh) revealed subtle differences in structural and UV-visible parameters. Further comparison to complexes with Z = F, Cl, and Br using complete active space (CAS) self-consistent field and localized orbital CAS configuration interaction calculations along with a valence-bond-like interpretation of the wave functions showed differences with previously reported results ( J. Am. Chem. Soc. 2020, 142, 8514), and argue for a consistent electronic structure across the entire series of complexes, rather than a change in the nature of the ligand field arrangement for Z = F.
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