C17H21NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3J4V
FormulaC17H21NO5
IUPAC InChI Key
NFXDLKSSTJIBKM-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C17H21NO5/c1-3-12(2)13-6-4-5-7-14(13)18-16(19)11-23-17(20)15-10-21-8-9-22-15/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,18,19)/t12-/m1/s1
IUPAC Name
[2-[[2-[(2R)-butan-2-yl]phenyl]amino]-2-oxoethyl] 5,6-dihydro-1,4-dioxine-2-carboxylate
Common Name
Canonical SMILES (Daylight)
CC[C@H](c1ccccc1NC(=O)COC(=O)C1=COCCO1)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801130
ChEMBL ID 1510713
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1:56:04 (hh:mm:ss)

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