C13H24N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)USTC
FormulaC13H24N4O5
IUPAC InChI Key
PSYJFSBBFQQJPH-IUCAKERBSA-N
IUPAC InChI
InChI=1S/C13H25N4O5/c1-7(2)5-9(12(20)16-6-10(15)18)17-11(19)4-3-8(14)13(21)22/h7-9H,3-6H2,1-2,14H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t8-,9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(C[C@@H](C(=O)NCC(=O)N)NC(=O)CC[C@@H](C(=O)O)[NH3])C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907813
ChEMBL ID 315249
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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 Time1:29:55 (hh:mm:ss)

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