(-)-(S)-ETHYL 3-(3-(1-PHENYLETHYL)UREIDO)BENZOATE

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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 SLOMJAZUWPWGSY-ZDUSSCGKSA-N
Smiles CCOC(=O)c1cccc(NC(=O)N[C@@H](C)c2ccccc2)c1
InChI
InChI=1S/C18H20N2O3/c1-3-23-17(21)15-10-7-11-16(12-15)20-18(22)19-13(2)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3,(H2,19,20,22)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20N2O3
Molecular Weight 312.36
AlogP 3.11
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 67.42
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2271902
PubChem 76326970
CONTENTS