Homoalanin-4-yl(methyl)phosphinicAcid | C5H12NO4P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SD62
FormulaC5H12NO4P
IUPAC InChI Key
IAJOBQBIJHVGMQ-BYPYZUCNSA-N
IUPAC InChI
InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
IUPAC Name
(2S)-2-amino-4-(hydroxy-methylphosphoryl)butanoic acid
Common NameHomoalanin-4-yl(methyl)phosphinicAcid
Canonical SMILES (Daylight)
OC(=O)[C@H](CC[P@](=O)(O)C)N
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID606861
ChemSpider ID82725
ChEMBL ID 145114
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 Time1:18:11 (hh:mm:ss)

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