N-Acetyl-L-alanylglycyl-N-methyl-L-alaninamide | C11H20N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6YN2
FormulaC11H20N4O4
IUPAC InChI Key
MSZWGDWDOLQBKL-BQBZGAKWSA-N
IUPAC InChI
InChI=1S/C11H20N4O4/c1-6(10(18)12-4)15-9(17)5-13-11(19)7(2)14-8(3)16/h6-7H,5H2,1-4H3,(H,12,18)(H,13,19)(H,14,16)(H,15,17)/t6-,7-/m0/s1
IUPAC Name
Common NameN-Acetyl-L-alanylglycyl-N-methyl-L-alaninamide
Canonical SMILES (Daylight)
CC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)NC)C
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID307277
ChemSpider ID57528227
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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Current Processing StateCompleted
Total Processing Time1 day, 21:46:47 (hh:mm:ss)

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