N-(4-Methoxybenzyl)-D-alanine | C11H15NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1HDK
FormulaC11H15NO3
IUPAC InChI Key
DVWKAPURRINTQG-MRVPVSSYSA-N
IUPAC InChI
InChI=1S/C11H15NO3/c1-8(11(13)14)12-7-9-3-5-10(15-2)6-4-9/h3-6,8,12H,7H2,1-2H3,(H,13,14)/t8-/m1/s1
IUPAC Name
(2R)-2-[(4-methoxyphenyl)methylamino]propanoic acid
Common NameN-(4-Methoxybenzyl)-D-alanine
Canonical SMILES (Daylight)
COc1ccc(cc1)CN[C@@H](C(=O)O)C
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID170001
ChemSpider ID4696747
ChEMBL ID 1741839
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 Time5 days, 15:47:53 (hh:mm:ss)

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