Nalpha-Acetyl-N-methyl-L-tryptophanamide | C14H17N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RT85
FormulaC14H17N3O2
IUPAC InChI Key
DMEAHHGMZZKXFD-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C14H17N3O2/c1-9(18)17-13(14(19)15-2)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8,13,16H,7H2,1-2H3,(H,15,19)(H,17,18)/t13-/m0/s1
IUPAC Name
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-methylpropanamide
Common NameNalpha-Acetyl-N-methyl-L-tryptophanamide
Canonical SMILES (Daylight)
CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID40063
ChemSpider ID133444
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time13 days, 14:51:36 (hh:mm:ss)

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