C20H19NO5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QVX0
FormulaC20H19NO5S
IUPAC InChI Key
DIVQRHZLKJSASW-ADLMAVQZSA-N
IUPAC InChI
InChI=1S/C20H19NO5S/c1-11(21-12(2)22)20(25)27-18(19(23)24)10-13-7-8-17-15(9-13)14-5-3-4-6-16(14)26-17/h3-9,11,18H,10H2,1-2H3,(H,21,22)(H,23,24)/t11-,18-/m1/s1
IUPAC Name
(2R)-2-[(2R)-2-acetamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@@H](C(=O)S[C@@H](C(=O)O)Cc1ccc2c(c1)c1ccccc1o2)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907787
ChEMBL ID 315144
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:14:05 (hh:mm:ss)

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