C10H17N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1G8G
FormulaC10H17N2O4
IUPAC InChI Key
GEVOYAQTCKBOQE-XPUUQOCRSA-N
IUPAC InChI
InChI=1S/C10H18N2O4/c1-5(2)8(10(15)16)12-9(14)6(3)11-7(4)13/h5-6,8H,1-4H3,(H,11,13)(H,12,14)(H,15,16)/t6-,8-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C(C)C)C
Number of atoms33
Net Charge-1
Forcefieldmultiple
Molecule ID1191452
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time6:12:04 (hh:mm:ss)

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