I3U

4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoic acid

Created: 2022-01-10
Last modified:  2022-07-06

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Chemical Details

Formal Charge0
Atom Count33
Chiral Atom Count0
Bond Count32
Aromatic Bond Count0
2D diagram of I3U

Chemical Component Summary

Name4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoic acid
SynonymsN-(3-carboxypropanoyl)-N-hydroxycadaverine
Systematic Name (OpenEye OEToolkits)4-[5-azanylpentyl(oxidanyl)amino]-4-oxidanylidene-butanoic acid
FormulaC9 H18 N2 O4
Molecular Weight218.25
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01NCCCCCN(O)C(=O)CCC(=O)O
SMILESCACTVS3.385NCCCCCN(O)C(=O)CCC(O)=O
SMILESOpenEye OEToolkits2.0.7C(CCN)CCN(C(=O)CCC(=O)O)O
Canonical SMILESCACTVS3.385 NCCCCCN(O)C(=O)CCC(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C(CCN)CCN(C(=O)CCC(=O)O)O
InChIInChI1.03 InChI=1S/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14)
InChIKeyInChI1.03 VUXMGAKZQBQIAH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 10398471, 91820326
ChEMBL CHEMBL141830
ChEBI CHEBI:50443