C13H17NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J9R8
FormulaC13H17NO5
IUPAC InChI Key
SYKFASMHVYADIW-GXSJLCMTSA-N
IUPAC InChI
InChI=1S/C13H17NO5/c1-19-10-4-2-8(3-5-10)6-9(12(15)16)7-11(14)13(17)18/h2-5,9,11H,6-7,14H2,1H3,(H,15,16)(H,17,18)/t9-,11+/m0/s1
IUPAC Name
(2R,4S)-2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)C[C@H](C(=O)O)C[C@H](C(=O)O)N
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355885
ChEMBL ID 141153
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, 2:12:32 (hh:mm:ss)

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