(2S,3S)-2-BENZYL-3-((R)-1-PHENYLETHYL)SUCCINIC ACID

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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 JRXQSNURQGZWPD-JQFCIGGWSA-N
Smiles C[C@H]([C@@H]([C@H](Cc1ccccc1)C(=O)O)C(=O)O)c2ccccc2
InChI
InChI=1S/C19H20O4/c1-13(15-10-6-3-7-11-15)17(19(22)23)16(18(20)21)12-14-8-4-2-5-9-14/h2-11,13,16-17H,12H2,1H3,(H,20,21)(H,22,23)/t13-,16-,17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20O4
Molecular Weight 312.36
AlogP 3.79
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 74.6
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Pseudomonas aeruginosa
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Cross References

Resources Reference
ChEMBL CHEMBL2283145
PubChem 76312768
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