C17H17N2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YKP0
FormulaC17H17N2O5S
IUPAC InChI Key
NMNHYVSVZWXEOG-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C17H18N2O5S/c1-12-7-9-14(10-8-12)25(23,24)19-17(22)18-15(16(20)21)11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,20,21)(H2,18,19,22)/t15-/m0/s1
IUPAC Name
(2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoic acid
Common Name
Canonical SMILES (Daylight)
O=C(NS(=O)(=O)c1ccc(cc1)C)N[C@H](C(=O)O)Cc1ccccc1
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1741605
ChEMBL ID 1977449
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 Time1:15:39 (hh:mm:ss)

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