N-Acetyl-L-cysteine | C5H9NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)_KDP
FormulaC5H9NO3S
IUPAC InChI Key
PWKSKIMOESPYIA-BYPYZUCNSA-N
IUPAC InChI
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
IUPAC Name
(2R)-2-acetamido-3-sulfanylpropanoic acid
Common NameN-Acetyl-L-cysteine
Canonical SMILES (Daylight)
SC[C@@H](C(=O)O)NC(=O)C
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID3085
ChemSpider ID11540
ChEMBL ID 600
Visibility Public
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Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time6:26:54 (hh:mm:ss)

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