C15H21NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JU0M
FormulaC15H21NO5
IUPAC InChI Key
CHPFDGQCKZEMJH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H21NO5/c1-5-9(6-2)14(17)16-11-8-13(21-4)12(20-3)7-10(11)15(18)19/h7-9H,5-6H2,1-4H3,(H,16,17)(H,18,19)
IUPAC Name
2-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid
Common Name
Canonical SMILES (Daylight)
CCC(C(=O)Nc1cc(OC)c(cc1C(=O)O)OC)CC
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575425
ChEMBL ID 1374082
Visibility Public
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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 Time3:19:43 (hh:mm:ss)

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