C0A

3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide

Created: 2015-02-09
Last modified:  2015-08-05

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count1
Bond Count41
Aromatic Bond Count6
2D diagram of C0A
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Chemical Component Summary

Name3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide
Systematic Name (OpenEye OEToolkits)[[2-bromanyl-4-[(2S)-3-(methylamino)-2-(methylsulfonylamino)-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid
FormulaC12 H16 Br F2 N2 O6 P S
Molecular Weight465.205
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Brc1cc(ccc1C(F)(F)P(=O)(O)O)CC(C(=O)NC)NS(=O)(=O)C
SMILESCACTVS3.385CNC(=O)[CH](Cc1ccc(c(Br)c1)C(F)(F)[P](O)(O)=O)N[S](C)(=O)=O
SMILESOpenEye OEToolkits1.9.2CNC(=O)C(Cc1ccc(c(c1)Br)C(F)(F)P(=O)(O)O)NS(=O)(=O)C
Canonical SMILESCACTVS3.385 CNC(=O)[C@H](Cc1ccc(c(Br)c1)C(F)(F)[P](O)(O)=O)N[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 CNC(=O)[C@H](Cc1ccc(c(c1)Br)C(F)(F)P(=O)(O)O)NS(=O)(=O)C
InChIInChI1.03 InChI=1S/C12H16BrF2N2O6PS/c1-16-11(18)10(17-25(2,22)23)6-7-3-4-8(9(13)5-7)12(14,15)24(19,20)21/h3-5,10,17H,6H2,1-2H3,(H,16,18)(H2,19,20,21)/t10-/m0/s1
InChIKeyInChI1.03 GNQQLTLSVIWPPQ-JTQLQIEISA-N

Related Resource References

Resource NameReference
PubChem 91826021