ETHYL N-[3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL]-L-PHENYLALANINATE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key UBAJJYRYZDQMPI-GFBZKKKVSA-N
Smiles CCOC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C/c2ccc(O)cc2
InChI
InChI=1S/C20H21NO4/c1-2-25-20(24)18(14-16-6-4-3-5-7-16)21-19(23)13-10-15-8-11-17(22)12-9-15/h3-13,18,22H,2,14H2,1H3,(H,21,23)/b13-10-/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21NO4
Molecular Weight 339.39
AlogP 3.36
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 75.63
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2234988
PubChem 76311591
CONTENTS