4VA

(2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium

Created:2012-08-16
Last modified:  2014-09-05

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Chemical Details

Formal Charge1
Atom Count48
Chiral Atom Count2
Bond Count49
Aromatic Bond Count12
2D diagram of 4VA

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Chemical Component Summary

Name(2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium
Systematic Name (OpenEye OEToolkits)[(2S)-4-azanyl-4-oxidanylidene-butan-2-yl]-[(1R)-1-(4-chloranyl-2-fluoranyl-3-phenoxy-phenyl)propyl]azanium
FormulaC19 H23 Cl F N2 O2
Molecular Weight365.85
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc2ccc(c(F)c2Oc1ccccc1)C([NH2+]C(C)CC(=O)N)CC
SMILESCACTVS3.385CC[CH]([NH2+][CH](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F
SMILESOpenEye OEToolkits1.9.2CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+]C(C)CC(=O)N
Canonical SMILESCACTVS3.385 CC[C@@H]([NH2+][C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F
Canonical SMILESOpenEye OEToolkits1.9.2 CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+][C@@H](C)CC(=O)N
InChIInChI1.03 InChI=1S/C19H22ClFN2O2/c1-3-16(23-12(2)11-17(22)24)14-9-10-15(20)19(18(14)21)25-13-7-5-4-6-8-13/h4-10,12,16,23H,3,11H2,1-2H3,(H2,22,24)/p+1/t12-,16+/m0/s1
InChIKeyInChI1.03 DXPCUPMRYIXTFI-BLLLJJGKSA-O

Related Resource References

Resource NameReference
PubChem 60196223