N-Acetyl-O-(2-methyl-2-propanyl)-L-threonine | C10H18NO4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QWBN
FormulaC10H18NO4
IUPAC InChI Key
JTQQJUFULLOMEJ-SVRRBLITSA-N
IUPAC InChI
InChI=1S/C10H19NO4/c1-6(15-10(3,4)5)8(9(13)14)11-7(2)12/h6,8H,1-5H3,(H,11,12)(H,13,14)/t6-,8+/m1/s1
IUPAC Name
(2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid
Common NameN-Acetyl-O-(2-methyl-2-propanyl)-L-threonine
Canonical SMILES (Daylight)
CC(=O)N[C@@H]([C@H](OC(C)(C)C)C)C(=O)O
Number of atoms33
Net Charge-1
Forcefieldmultiple
Molecule ID278277
ChemSpider ID5382571
ChEMBL ID 1221838
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

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

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation