O-Acetyl-L-serine | C5H9NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DK02
FormulaC5H9NO4
IUPAC InChI Key
VZXPDPZARILFQX-BYPYZUCNSA-N
IUPAC InChI
InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
IUPAC Name
(2S)-3-acetyloxy-2-aminopropanoic acid
Common NameO-Acetyl-L-serine
Canonical SMILES (Daylight)
CC(=O)OC[C@@H](C(=O)O)N
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID32865
ChemSpider ID89874
PDB hetId OAS
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time5:32:16 (hh:mm:ss)

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