C13H24N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)87R2
FormulaC13H24N4O4
IUPAC InChI Key
YZTMFHNDMQGIRU-CIUDSAMLSA-N
IUPAC InChI
InChI=1S/C13H24N4O4/c1-7(11(19)14-5)16-12(20)9(3)17(6)13(21)8(2)15-10(4)18/h7-9H,1-6H3,(H,14,19)(H,15,18)(H,16,20)/t7-,8-,9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)C)C)C)C)C
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID462277
Visibility Public
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Format

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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 Time1 day, 9:38:10 (hh:mm:ss)

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