N-[(3-Methoxybenzyl)carbamoyl]-L-alanine | C12H15N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0H9Q
FormulaC12H15N2O4
IUPAC InChI Key
MELCXBFLNWYNSP-QMMMGPOBSA-N
IUPAC InChI
InChI=1S/C12H16N2O4/c1-8(11(15)16)14-12(17)13-7-9-4-3-5-10(6-9)18-2/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1
IUPAC Name
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid
Common NameN-[(3-Methoxybenzyl)carbamoyl]-L-alanine
Canonical SMILES (Daylight)
COc1cccc(c1)CNC(=O)N[C@H](C(=O)O)C
Number of atoms33
Net Charge-1
Forcefieldmultiple
Molecule ID289991
ChemSpider ID4555768
ChEMBL ID 1876558
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 Time34 days, 22:59:59 (hh:mm:ss)

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