C8H13N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)HNIM
FormulaC8H13N2O4
IUPAC InChI Key
MJZMSEWWBGCBFM-WHFBIAKZSA-N
IUPAC InChI
InChI=1S/C8H14N2O4/c1-4(9-6(3)11)7(12)10-5(2)8(13)14/h4-5H,1-3H3,(H,9,11)(H,10,12)(H,13,14)/t4-,5-/m0/s1
IUPAC Name
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoate
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C)C
Number of atoms27
Net Charge-1
Forcefieldmultiple
Molecule ID543790
Visibility Public
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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1 day, 5:23:01 (hh:mm:ss)

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