C13H16N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OX8K
FormulaC13H16N2O5
IUPAC InChI Key
PHAMYFPHFCKGJM-NXEZZACHSA-N
IUPAC InChI
InChI=1S/C13H16N2O5/c14-10(13(19)20)6-9(12(17)18)7-15-11(16)8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m1/s1
IUPAC Name
(2R,4R)-2-amino-4-[(benzoylamino)methyl]pentanedioic acid
Common Name
Canonical SMILES (Daylight)
N[C@@H](C(=O)O)C[C@@H](C(=O)O)CNC(=O)c1ccccc1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355899
ChEMBL ID 345066
Visibility Public
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NMR Parameters

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, 11:10:09 (hh:mm:ss)

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