4-(Phosphonomethyl)-L-phenylalanine | C10H14NO5P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6ZBY
FormulaC10H14NO5P
IUPAC InChI Key
SAQLLHDEEMZENJ-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C10H14NO5P/c11-9(10(12)13)5-7-1-3-8(4-2-7)6-17(14,15)16/h1-4,9H,5-6,11H2,(H,12,13)(H2,14,15,16)/t9-/m0/s1
IUPAC Name
(2S)-2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid
Common Name4-(Phosphonomethyl)-L-phenylalanine
Canonical SMILES (Daylight)
OC(=O)[C@H](Cc1ccc(cc1)CP(=O)(O)O)N
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID176265
ChemSpider ID112537
ChEMBL ID 28745
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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Current Processing StateCompleted
Total Processing Time3 days, 6:45:44 (hh:mm:ss)

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