C17H22NO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JYMD
FormulaC17H22NO6
IUPAC InChI Key
AJDUMMXHVCMISJ-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C17H23NO6/c1-17(2,3)24-16(22)18-13(15(20)21)9-10-14(19)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13-/m0/s1
IUPAC Name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxy)pentanoic acid
Common Name
Canonical SMILES (Daylight)
O=C(OCc1ccccc1)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2022746
ChEMBL ID 2403046
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 Time1:28:48 (hh:mm:ss)

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