N~2~-Acetyl-N,2-dimethylalaninamide | C7H14N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6ZAQ
FormulaC7H14N2O2
IUPAC InChI Key
DVPBKERVGSPYIZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H14N2O2/c1-5(10)9-7(2,3)6(11)8-4/h1-4H3,(H,8,11)(H,9,10)
IUPAC Name
2-acetamido-N,2-dimethylpropanamide
Common NameN~2~-Acetyl-N,2-dimethylalaninamide
Canonical SMILES (Daylight)
CNC(=O)C(NC(=O)C)(C)C
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID274657
ChemSpider ID8233330
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time6:04:39 (hh:mm:ss)

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