C19H24N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FRGI
FormulaC19H24N2O3
IUPAC InChI Key
SGUAFYQXFOLMHL-UGSOOPFHSA-N
IUPAC InChI
InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/t13-,18-/m0/s1
IUPAC Name
2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]benzamide
Common Name
Canonical SMILES (Daylight)
C[C@@H](CCc1ccccc1)NC[C@@H](c1ccc(c(c1)C(=O)N)O)O
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID1805242
Visibility Public
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NMR Parameters

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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Data

Current Processing StateCompleted
Total Processing Time4:54:05 (hh:mm:ss)

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