830

dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}ethyl)phosphonate

Created:2009-01-15
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count0
Bond Count45
Aromatic Bond Count12
2D diagram of 830

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Chemical Component Summary

Namedipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}ethyl)phosphonate
Systematic Name (OpenEye OEToolkits)n/a
FormulaC17 H18 K2 N O5 P
Molecular Weight425.499
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[K]OP(=O)(O[K])CC(=O)NCCCc2cc(Oc1ccccc1)ccc2
SMILESCACTVS3.341[K]O[P](=O)(CC(=O)NCCCc1cccc(Oc2ccccc2)c1)O[K]
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)Oc2cccc(c2)CCCNC(=O)CP(=O)(O[K])O[K]
Canonical SMILESCACTVS3.341 [K]O[P](=O)(CC(=O)NCCCc1cccc(Oc2ccccc2)c1)O[K]
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)Oc2cccc(c2)CCCNC(=O)CP(=O)(O[K])O[K]
InChIInChI1.03 InChI=1S/C17H20NO5P.2K/c19-17(13-24(20,21)22)18-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15;;/h1-4,6,8-10,12H,5,7,11,13H2,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2
InChIKeyInChI1.03 VIIVNJCQPLUIGT-UHFFFAOYSA-L

Related Resource References

Resource NameReference
Pharos CHEMBL495624
PubChem 52946608, 44185249
ChEMBL CHEMBL495624