N-Acetyl-dl-alaninemethylamide | C6H12N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LR24
FormulaC6H12N2O2
IUPAC InChI Key
VHCVPWSUVMHJLL-BYPYZUCNSA-N
IUPAC InChI
InChI=1S/C6H12N2O2/c1-4(6(10)7-3)8-5(2)9/h4H,1-3H3,(H,7,10)(H,8,9)/t4-/m0/s1
IUPAC Name
(2S)-2-acetamido-N-methylpropanamide
Common NameN-Acetyl-dl-alaninemethylamide
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)C)C
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID757282
ChemSpider ID4588504
ChEMBL ID 153899
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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 Time2:28:15 (hh:mm:ss)

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