Boc-Ser-OMe;Boc-L-serinemethylester | C9H17NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DOMA
FormulaC9H17NO5
IUPAC InChI Key
SANNKFASHWONFD-LURJTMIESA-N
IUPAC InChI
InChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-11)7(12)14-4/h6,11H,5H2,1-4H3,(H,10,13)/t6-/m0/s1
IUPAC Name
methyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Common NameBoc-Ser-OMe;Boc-L-serinemethylester
Canonical SMILES (Daylight)
OC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID207267
ChemSpider ID5382145
ChEMBL ID 1222065
Visibility Public
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1H NMR Spectrum

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Processing Information

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

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