(2S)-2-({[1-ETHYL-4-OXO-7-(TRIFLUOROMETHYL)-1,4-DIHYDRO-3-QUINOLINYL]CARBONYL}AMINO)-3-METHYL BUTANOIC ACID

/static/temp/default.svg Search structure
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 UDYPFVVDGBSJJC-AWEZNQCLSA-N
Smiles CCN1C=C(C(=O)N[C@@H](C(C)C)C(=O)O)C(=O)c2ccc(cc12)C(F)(F)F
InChI
InChI=1S/C18H19F3N2O4/c1-4-23-8-12(16(25)22-14(9(2)3)17(26)27)15(24)11-6-5-10(7-13(11)23)18(19,20)21/h5-9,14H,4H2,1-3H3,(H,22,25)(H,26,27)/t14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19F3N2O4
Molecular Weight 384.35
AlogP 2.83
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 86.71
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2283188
PubChem 71522111
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