N~2~-Acetyl-N-methyl-L-valinamide | C8H16N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C8OK
FormulaC8H16N2O2
IUPAC InChI Key
CERMWOUCIZTOBO-ZETCQYMHSA-N
IUPAC InChI
InChI=1S/C8H16N2O2/c1-5(2)7(8(12)9-4)10-6(3)11/h5,7H,1-4H3,(H,9,12)(H,10,11)/t7-/m0/s1
IUPAC Name
(2S)-2-acetamido-N,3-dimethylbutanamide
Common NameN~2~-Acetyl-N-methyl-L-valinamide
Canonical SMILES (Daylight)
CNC(=O)[C@H](C(C)C)NC(=O)C
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID40060
ChemSpider ID5382824
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time10:25:26 (hh:mm:ss)

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