N-[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]glycylglycine | C11H12N2O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2XKX
FormulaC11H12N2O7
IUPAC InChI Key
ZUCNEQWNIJKOIV-KGVSQERTSA-N
IUPAC InChI
InChI=1S/C11H14N2O7/c1-11(2)19-9(17)6(10(18)20-11)3-12-4-7(14)13-5-8(15)16/h3,6H,4-5H2,1-2H3,(H,13,14)(H,15,16)/b12-3+
IUPAC Name
2-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]acetyl]amino]acetic acid
Common NameN-[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]glycylglycine
Canonical SMILES (Daylight)
O=C(O)CNC(=O)C/N=C/C1C(=O)OC(OC1=O)(C)C
Number of atoms32
Net Charge-2
Forcefieldmultiple
Molecule ID297244
ChemSpider ID579295
ChEMBL ID 3197757
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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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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