N-[(2R)-3-Amino-2-hydroxypropanoyl]-L-leucine | C9H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O7WK
FormulaC9H18N2O4
IUPAC InChI Key
BIYDZHKIVFQYDX-NKWVEPMBSA-N
IUPAC InChI
InChI=1S/C9H18N2O4/c1-5(2)3-6(9(14)15)11-8(13)7(12)4-10/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7+/m0/s1
IUPAC Name
Common NameN-[(2R)-3-Amino-2-hydroxypropanoyl]-L-leucine
Canonical SMILES (Daylight)
NC[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID259720
ChemSpider ID34242978
ChEMBL ID 3251695
Visibility Public
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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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