ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate

C12H22N2O4 — CID 61149555

IUPACethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate
SMILESCCCNC(=O)CCNC(=O)CCC(=O)OCC
InChIInChI=1S/C12H22N2O4/c1-3-8-13-11(16)7-9-14-10(15)5-6-12(17)18-4-2/h3-9H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyYZSOVESACVPKOZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.36
Rot. Bonds9

About ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate

ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate (PubChem CID 61149555) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate
PubChem CID61149555
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nameethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate
SMILESCCCNC(=O)CCNC(=O)CCC(=O)OCC
InChIInChI=1S/C12H22N2O4/c1-3-8-13-11(16)7-9-14-10(15)5-6-12(17)18-4-2/h3-9H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyYZSOVESACVPKOZ-UHFFFAOYSA-N
XLogP0.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate
CID 60637595
ethyl 4-[2-[ethyl(propyl)amino]ethylamino]-4-oxobutanoate
CID 113247689
ethyl 5-(butanoylamino)pentanoate
CID 131842627
ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 4-oxo-4-(pent-3-ynylamino)butanoate
CID 104581218
ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 138741807
ethyl 4-oxo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]butanoate
CID 115583830
ethyl 4-[3-(diethylamino)propylamino]-4-oxobutanoate
CID 60638277
methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate
CID 159597212
ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate
CID 103082388
ethyl 3-[(5-amino-4-methylpentanoyl)amino]propanoate
CID 82011532
ethyl 4-(2-cyclopentyloxyethylamino)-4-oxobutanoate
CID 61150779

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate (CID 61149555) is ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate is CCCNC(=O)CCNC(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate?
The InChIKey is YZSOVESACVPKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-8-13-11(16)7-9-14-10(15)5-6-12(17)18-4-2/h3-9H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate?
ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate has a molecular weight of 258.32 g/mol, XLogP of 0.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate is sourced from PubChem (CID 61149555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).