N-Acetyl-D-tryptophan | C13H13N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9NIP
FormulaC13H13N2O3
IUPAC InChI Key
DZTHIGRZJZPRDV-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1
IUPAC Name
(2R)-2-acetamido-3-(1H-indol-3-yl)propanoic acid
Common NameN-Acetyl-D-tryptophan
Canonical SMILES (Daylight)
CC(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2
Number of atoms31
Net Charge-1
Forcefieldmultiple
Molecule ID221082
ChemSpider ID388950
ChEMBL ID 291829
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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