N~2~-Acetyl-N-methyl-L-isoleucinamide | C9H18N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R917
FormulaC9H18N2O2
IUPAC InChI Key
VFPIEHZHPRLCOB-XPUUQOCRSA-N
IUPAC InChI
InChI=1S/C9H18N2O2/c1-5-6(2)8(9(13)10-4)11-7(3)12/h6,8H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-,8-/m0/s1
IUPAC Name
(2S,3S)-2-acetamido-N,3-dimethylpentanamide
Common NameN~2~-Acetyl-N-methyl-L-isoleucinamide
Canonical SMILES (Daylight)
CC[C@@H]([C@@H](C(=O)NC)NC(=O)C)C
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID40061
ChemSpider ID5382809
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 Time14:10:54 (hh:mm:ss)

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