(-)-(S)-2-(3-(4-((R)-(4-CHLOROPHENYL)(PHENYL)METHYL)PIPERAZIN-1-YL)PROPYLAMINO)PROPANOIC 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 WEMYNWXUZXFNTP-PGRDOPGGSA-N
Smiles C[C@H](NCCCN1CCN(CC1)[C@H](c2ccccc2)c3ccc(Cl)cc3)C(=O)O
InChI
InChI=1S/C23H30ClN3O2/c1-18(23(28)29)25-12-5-13-26-14-16-27(17-15-26)22(19-6-3-2-4-7-19)20-8-10-21(24)11-9-20/h2-4,6-11,18,22,25H,5,12-17H2,1H3,(H,28,29)/t18-,22+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H30ClN3O2
Molecular Weight 415.96
AlogP 1.06
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 55.8
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2262135
PubChem 76330279
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