1LH

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

Created:2012-08-16
Last modified:  2012-09-28

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Chemical Details

Formal Charge2
Atom Count57
Chiral Atom Count2
Bond Count58
Aromatic Bond Count12
2D diagram of 1LH

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Chemical Component Summary

Name(2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium
Systematic Name (OpenEye OEToolkits)[(2S)-4-(2-azaniumylethylamino)-4-oxidanylidene-butan-2-yl]-[(1R)-1-(4-chloranyl-2-fluoranyl-3-phenoxy-phenyl)propyl]azanium
FormulaC21 H29 Cl F N3 O2
Molecular Weight409.925
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc2ccc(c(F)c2Oc1ccccc1)C([NH2+]C(C)CC(=O)NCC[NH3+])CC
SMILESCACTVS3.370CC[CH]([NH2+][CH](C)CC(=O)NCC[NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
SMILESOpenEye OEToolkits1.7.6CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+]C(C)CC(=O)NCC[NH3+]
Canonical SMILESCACTVS3.370 CC[C@@H]([NH2+][C@@H](C)CC(=O)NCC[NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+][C@@H](C)CC(=O)NCC[NH3+]
InChIInChI1.03 InChI=1S/C21H27ClFN3O2/c1-3-18(26-14(2)13-19(27)25-12-11-24)16-9-10-17(22)21(20(16)23)28-15-7-5-4-6-8-15/h4-10,14,18,26H,3,11-13,24H2,1-2H3,(H,25,27)/p+2/t14-,18+/m0/s1
InChIKeyInChI1.03 MPOXTYMLTZWDMB-KBXCAEBGSA-P

Related Resource References

Resource NameReference
PubChem 60196224