(2R)-6-Methoxy-2-{[(4'-methoxy-4-biphenylyl)sulfonyl]amino-4-hexynoicacid | C20H21NO6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0TTE
FormulaC20H21NO6S
IUPAC InChI Key
QJKGJGURDPRKGW-LJQANCHMSA-N
IUPAC InChI
InChI=1S/C20H21NO6S/c1-26-14-4-3-5-19(20(22)23)21-28(24,25)18-12-8-16(9-13-18)15-6-10-17(27-2)11-7-15/h6-13,19,21H,5,14H2,1-2H3,(H,22,23)/t19-/m1/s1
IUPAC Name
(2R)-6-methoxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hex-4-ynoic acid
Common Name(2R)-6-Methoxy-2-{[(4'-methoxy-4-biphenylyl)sulfonyl]amino-4-hexynoicacid
Canonical SMILES (Daylight)
COCC#CC[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)OC
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID302816
ChemSpider ID393597
Visibility Public
Molecule Tags alkyne

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time2 days, 12:45:02 (hh:mm:ss)

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