(2S)-2-(3-ETHOXY-1-((5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLAMINO)-3-METHYLBUTANOIC 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 IPJMZQULLZKRKG-LYRFTESRSA-N
Smiles CCOC(=O)CC(N[C@@H](C(C)C)C(=O)O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChI
InChI=1S/C18H31NO8/c1-7-24-11(20)8-10(19-12(9(2)3)16(21)22)13-14(23-6)15-17(25-13)27-18(4,5)26-15/h9-10,12-15,17,19H,7-8H2,1-6H3,(H,21,22)/t10?,12-,13+,14-,15+,17+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H31NO8
Molecular Weight 389.44
AlogP -2.28
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 112.55
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 21

Cross References

Resources Reference
ChEMBL CHEMBL2262905
PubChem 76319483
CONTENTS