N-Acetyl-D-phenylalaninol
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| Category | Others |
| Catalog number | BBF-05180 |
| CAS | 52485-50-4 |
| Molecular Weight | 193.24 |
| Molecular Formula | C11H15NO2 |
| Purity | >95% by HPLC |
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Specification
| Related CAS | 52485-51-5 (L-configuration) |
| Synonyms | Acetamide, N-[(1R)-1-(hydroxymethyl)-2-phenylethyl]-; (R)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide |
| Storage | Store at -20°C |
| IUPAC Name | N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide |
| Canonical SMILES | CC(=O)NC(CC1=CC=CC=C1)CO |
| InChI | InChI=1S/C11H15NO2/c1-9(14)12-11(8-13)7-10-5-3-2-4-6-10/h2-6,11,13H,7-8H2,1H3,(H,12,14)/t11-/m1/s1 |
| InChI Key | OKDZNDUPIRUYLF-LLVKDONJSA-N |
Properties
| Boiling Point | 432.1±38.0°C (Predicted) |
| Density | 1.100±0.06 g/cm3 (Predicted) |
Reference Reading
1. Unsupervised Machine Learning Neural Gas Algorithm for Accurate Evaluations of the Hessian Matrix in Molecular Dynamics
Michele Gandolfi, Michele Ceotto J Chem Theory Comput. 2021 Nov 9;17(11):6733-6746. doi: 10.1021/acs.jctc.1c00707. Epub 2021 Oct 27.
The Hessian matrix of the potential energy of molecular systems is employed not only in geometry optimizations or high-order molecular dynamics integrators but also in many other molecular procedures, such as instantaneous normal mode analysis, force field construction, instanton calculations, and semiclassical initial value representation molecular dynamics, to name a few. Here, we present an algorithm for the calculation of the approximated Hessian in molecular dynamics. The algorithm belongs to the family of unsupervised machine learning methods, and it is based on the neural gas idea, where neurons are molecular configurations whose Hessians are adopted for groups of molecular dynamics configurations with similar geometries. The method is tested on several molecular systems of different dimensionalities both in terms of accuracy and computational time versus calculating the Hessian matrix at each time-step, that is, without any approximation, and other Hessian approximation schemes. Finally, the method is applied to the on-the-fly, full-dimensional simulation of a small synthetic peptide (the 46 atom N-acetyl-l-phenylalaninyl-l-methionine amide) at the level of DFT-B3LYP-D/6-31G* theory, from which the semiclassical vibrational power spectrum is calculated.
2. Semiclassical vibrational spectroscopy with Hessian databases
Riccardo Conte, Fabio Gabas, Giacomo Botti, Yu Zhuang, Michele Ceotto J Chem Phys. 2019 Jun 28;150(24):244118. doi: 10.1063/1.5109086.
We report on a new approach to ease the computational overhead of ab initio "on-the-fly" semiclassical dynamics simulations for vibrational spectroscopy. The well known bottleneck of such computations lies in the necessity to estimate the Hessian matrix for propagating the semiclassical pre-exponential factor at each step along the dynamics. The procedure proposed here is based on the creation of a dynamical database of Hessians and associated molecular geometries able to speed up calculations while preserving the accuracy of results at a satisfactory level. This new approach can be interfaced to both analytical potential energy surfaces and on-the-fly dynamics, allowing one to study even large systems previously not achievable. We present results obtained for semiclassical vibrational power spectra of methane, glycine, and N-acetyl-L-phenylalaninyl-L-methionine-amide, a molecule of biological interest made of 46 atoms.
3. Spectroscopic studies of the molecular imprinting self-assembly process
J Svenson, H S Andersson, S A Piletsky, I A Nicholls J Mol Recognit. 1998 Winter;11(1-6):83-6. doi: 10.1002/(SICI)1099-1352(199812)11:1/63.0.CO;2-P.
A method for the rapid estimation of the extent of complex formation in molecular imprinting prepolymerization mixtures is described. By the use of a UV spectroscopy titration procedure, apparent binding constants for such self-assembly processes have been obtained. This method was used for comparison of the interactions between a dipeptide template (N-acetyl-L-phenylalaninyl-L-tryptophanyl methyl ester) and the functional monomer methacrylic acid, and the monomer analogues acetic acid and trifluoroacetic acid. The importance of template-monomer association during the molecular imprinting prepolymerization phase is discussed with respect to the systems studied.
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Bio Calculators
* Our calculator is based on the following equation:
Concentration (start) x Volume (start) = Concentration (final) x Volume (final)
It is commonly abbreviated as: C1V1 = C2V2
* Total Molecular Weight:
g/mol
Tip: Chemical formula is case sensitive. C22H30N4O √ c22h30n40 ╳
