3-Amino-L-alanine | C3H8N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NM79
FormulaC3H8N2O2
IUPAC InChI Key
PECYZEOJVXMISF-REOHCLBHSA-N
IUPAC InChI
InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1
IUPAC Name
(2S)-2,3-diaminopropanoic acid
Common Name3-Amino-L-alanine
Canonical SMILES (Daylight)
N[C@H](C(=O)O)CN
Number of atoms15
Net Charge0
Forcefieldmultiple
Molecule ID31412
ChemSpider ID87849
ChEMBL ID 103247
PDB hetId DPP
Visibility Public
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1H NMR Spectrum

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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 Time3:12:12 (hh:mm:ss)

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