(2S)-N-Hydroxy-2-(4-isobutylphenyl)propanamide | C13H19NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4QEL
FormulaC13H19NO2
IUPAC InChI Key
BYPIURIATSUHDW-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
IUPAC Name
(2S)-N-hydroxy-2-[4-(2-methylpropyl)phenyl]propanamide
Common Name(2S)-N-Hydroxy-2-(4-isobutylphenyl)propanamide
Canonical SMILES (Daylight)
ONC(=O)[C@@H](C)c1ccc(cc1)CC(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306498
ChemSpider ID8306208
ChEMBL ID 292707
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time23:24:37 (hh:mm:ss)

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