CATPB   Click here for help

GtoPdb Ligand ID: 6487

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 66.4
Molecular weight 399.08
XLogP 4.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CC(NC(=O)Cc1cccc(c1)Cl)Cc1ccc(cc1)C(F)(F)F
Isomeric SMILES OC(=O)C[C@@H](NC(=O)Cc1cccc(c1)Cl)Cc1ccc(cc1)C(F)(F)F
InChI InChI=1S/C19H17ClF3NO3/c20-15-3-1-2-13(8-15)10-17(25)24-16(11-18(26)27)9-12-4-6-14(7-5-12)19(21,22)23/h1-8,16H,9-11H2,(H,24,25)(H,26,27)/t16-/m0/s1
InChI Key QOSIJVVNNGXEKE-INIZCTEOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-3-[2-(3-chlorophenyl)acetamido]-4-[4-(trifluoromethyl)phenyl]butanoic acid
Database Links Click here for help
GtoPdb PubChem SID 178103101
PubChem CID 53308747
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Tocris
CATPB
Cat. No. 5903