N9Q

4-[[(2~{R})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid

Created: 2019-11-21
Last modified:  2020-02-12

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count1
Bond Count48
Aromatic Bond Count12
2D diagram of N9Q
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Chemical Component Summary

Name4-[[(2~{R})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid
Systematic Name (OpenEye OEToolkits)4-[[(2~{R})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid
FormulaC20 H20 Cl N O5
Molecular Weight389.83
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC(=O)CCC(=O)N[CH](CC(O)=O)Cc1ccc(cc1)c2cccc(Cl)c2
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)Cl)c2ccc(cc2)CC(CC(=O)O)NC(=O)CCC(=O)O
Canonical SMILESCACTVS3.385 OC(=O)CCC(=O)N[C@@H](CC(O)=O)Cc1ccc(cc1)c2cccc(Cl)c2
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(cc(c1)Cl)c2ccc(cc2)C[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChIInChI1.03 InChI=1S/C20H20ClNO5/c21-16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(26)27)22-18(23)8-9-19(24)25/h1-7,11,17H,8-10,12H2,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeyInChI1.03 ZBGYPMPWJWNWEA-QGZVFWFLSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3676150
PubChem 59607741
ChEMBL CHEMBL3676150