4WK

(2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium

Created:2015-06-16
Last modified:  2015-08-12

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Chemical Details

Formal Charge1
Atom Count31
Chiral Atom Count2
Bond Count30
Aromatic Bond Count0
2D diagram of 4WK

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Chemical Component Summary

Name(2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium
Systematic Name (OpenEye OEToolkits)[(2S)-1-[[(2S)-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]azanium
FormulaC8 H18 N3 O2
Molecular Weight188.247
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(C)C(C(=O)N)NC(C([NH3+])C)=O
SMILESCACTVS3.385CC(C)[CH](NC(=O)[CH](C)[NH3+])C(N)=O
SMILESOpenEye OEToolkits1.9.2CC(C)C(C(=O)N)NC(=O)C(C)[NH3+]
Canonical SMILESCACTVS3.385 CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(N)=O
Canonical SMILESOpenEye OEToolkits1.9.2 C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)[NH3+]
InChIInChI1.03 InChI=1S/C8H17N3O2/c1-4(2)6(7(10)12)11-8(13)5(3)9/h4-6H,9H2,1-3H3,(H2,10,12)(H,11,13)/p+1/t5-,6-/m0/s1
InChIKeyInChI1.03 XIMNOSWWKHYSER-WDSKDSINSA-O

Related Resource References

Resource NameReference
PubChem 7019980