4-(2-azaniumylethylamino)-4-oxobutanoate

C6H12N2O3 — CID 177418892

IUPAC4-(2-azaniumylethylamino)-4-oxobutanoate
SMILES[NH3+]CCNC(=O)CCC(=O)[O-]
InChIInChI=1S/C6H12N2O3/c7-3-4-8-5(9)1-2-6(10)11/h1-4,7H2,(H,8,9)(H,10,11)
InChIKeyJKZXFXMAIRUNPP-UHFFFAOYSA-N
MW160.17 g/mol
LogP-3.13
Rot. Bonds5

About 4-(2-azaniumylethylamino)-4-oxobutanoate

4-(2-azaniumylethylamino)-4-oxobutanoate (PubChem CID 177418892) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-(2-azaniumylethylamino)-4-oxobutanoate.

Molecular Properties

Compound Name4-(2-azaniumylethylamino)-4-oxobutanoate
PubChem CID177418892
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Name4-(2-azaniumylethylamino)-4-oxobutanoate
SMILES[NH3+]CCNC(=O)CCC(=O)[O-]
InChIInChI=1S/C6H12N2O3/c7-3-4-8-5(9)1-2-6(10)11/h1-4,7H2,(H,8,9)(H,10,11)
InChIKeyJKZXFXMAIRUNPP-UHFFFAOYSA-N
XLogP-3.13
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-3.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-Acetamidobutanoate
CID 6991994
4,4'-(Ethylenediimino)bis(4-oxobutyric) acid
CID 90288
4-Glycylaminobutyric acid
CID 99281
4-Oxo-4-piperazin-1-yl-butyric acid
CID 833228
3-(propylcarbamoyl)propanoic Acid
CID 4034758
3-(ethylcarbamoyl)propanoic Acid
CID 4166223
Methyl 4-((2-(methylamino)-2-oxoethyl)amino)-4-oxobutanoate
CID 391820
4-((4-Aminobutyl)amino)-4-oxobutanoic acid
CID 12235401
(2,2,2-Trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate
CID 87663734
(2,2,2-Trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate
CID 140545795
Fluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate
CID 178168658
4-{[2-(Diethylamino)ethyl]amino}-4-oxobutanoic acid
CID 338375

Frequently Asked Questions

What is the IUPAC name of 4-(2-azaniumylethylamino)-4-oxobutanoate?
The IUPAC name of 4-(2-azaniumylethylamino)-4-oxobutanoate (CID 177418892) is 4-(2-azaniumylethylamino)-4-oxobutanoate.
What is the SMILES notation for 4-(2-azaniumylethylamino)-4-oxobutanoate?
The canonical SMILES for 4-(2-azaniumylethylamino)-4-oxobutanoate is [NH3+]CCNC(=O)CCC(=O)[O-].
What is the InChIKey of 4-(2-azaniumylethylamino)-4-oxobutanoate?
The InChIKey is JKZXFXMAIRUNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3/c7-3-4-8-5(9)1-2-6(10)11/h1-4,7H2,(H,8,9)(H,10,11).
What are the key properties of 4-(2-azaniumylethylamino)-4-oxobutanoate?
4-(2-azaniumylethylamino)-4-oxobutanoate has a molecular weight of 160.17 g/mol, XLogP of -3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaniumylethylamino)-4-oxobutanoate is sourced from PubChem (CID 177418892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).