2-[[4-[2-(diethylazaniumyl)ethylamino]-4-oxobutanoyl]amino]acetate

C12H23N3O4 — CID 39290164

IUPAC2-[[4-[2-(diethylazaniumyl)ethylamino]-4-oxobutanoyl]amino]acetate
SMILESCC[NH+](CC)CCNC(=O)CCC(=O)NCC(=O)[O-]
InChIInChI=1S/C12H23N3O4/c1-3-15(4-2)8-7-13-10(16)5-6-11(17)14-9-12(18)19/h3-9H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)
InChIKeyVJPXOLUFDXWWMZ-UHFFFAOYSA-N
MW273.33 g/mol
LogP-3.33
Rot. Bonds10

About 2-[[4-[2-(diethylazaniumyl)ethylamino]-4-oxobutanoyl]amino]acetate

2-[[4-[2-(diethylazaniumyl)ethylamino]-4-oxobutanoyl]amino]acetate (PubChem CID 39290164) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[[4-[2-(diethylazaniumyl)ethylamino]-4-oxobutanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[4-[2-(diethylazaniumyl)ethylamino]-4-oxobutanoyl]amino]acetate
PubChem CID39290164
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[[4-[2-(diethylazaniumyl)ethylamino]-4-oxobutanoyl]amino]acetate
SMILESCC[NH+](CC)CCNC(=O)CCC(=O)NCC(=O)[O-]
InChIInChI=1S/C12H23N3O4/c1-3-15(4-2)8-7-13-10(16)5-6-11(17)14-9-12(18)19/h3-9H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)
InChIKeyVJPXOLUFDXWWMZ-UHFFFAOYSA-N
XLogP-3.33
TPSA102.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-3.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

zinc bis(2-(butanoylamino)acetate)
CID 157281731
disodium bis(2-(octadecanoylamino)acetate)
CID 141447181
copper bis(2-(octanoylamino)acetate)
CID 88618270
sodium 2-(decanoylamino)acetate
CID 23716190
magnesium bis(2-(dodecanoylamino)acetate)
CID 140975792
4-(diethylazaniumyl)butanoate
CID 38988212
(E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate
CID 28746252
2-[[2-[butyl(methyl)azaniumyl]acetyl]amino]acetate
CID 39257974
4-(hexylamino)-4-oxobutanoate
CID 2192505
4-(octylamino)-4-oxobutanoate
CID 2063454
N-[2-(butanoylamino)ethyl]-N'-[2-(methylamino)-2-oxoethyl]butanediamide
CID 176888939
5-(butylamino)-5-oxopentanoate
CID 7324530

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(diethylazaniumyl)ethylamino]-4-oxobutanoyl]amino]acetate?
The IUPAC name of 2-[[4-[2-(diethylazaniumyl)ethylamino]-4-oxobutanoyl]amino]acetate (CID 39290164) is 2-[[4-[2-(diethylazaniumyl)ethylamino]-4-oxobutanoyl]amino]acetate.
What is the SMILES notation for 2-[[4-[2-(diethylazaniumyl)ethylamino]-4-oxobutanoyl]amino]acetate?
The canonical SMILES for 2-[[4-[2-(diethylazaniumyl)ethylamino]-4-oxobutanoyl]amino]acetate is CC[NH+](CC)CCNC(=O)CCC(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[4-[2-(diethylazaniumyl)ethylamino]-4-oxobutanoyl]amino]acetate?
The InChIKey is VJPXOLUFDXWWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-3-15(4-2)8-7-13-10(16)5-6-11(17)14-9-12(18)19/h3-9H2,1-2H3,(H,13,16)(H,14,17)(H,18,19).
What are the key properties of 2-[[4-[2-(diethylazaniumyl)ethylamino]-4-oxobutanoyl]amino]acetate?
2-[[4-[2-(diethylazaniumyl)ethylamino]-4-oxobutanoyl]amino]acetate has a molecular weight of 273.33 g/mol, XLogP of -3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(diethylazaniumyl)ethylamino]-4-oxobutanoyl]amino]acetate is sourced from PubChem (CID 39290164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).