ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate

C14H26N2O5 — CID 62012622

IUPACethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN(C)CCC(=O)OCC
InChIInChI=1S/C14H26N2O5/c1-4-20-13(18)7-6-9-15-12(17)11-16(3)10-8-14(19)21-5-2/h4-11H2,1-3H3,(H,15,17)
InChIKeyQGAYERMZQKSIHK-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.33
Rot. Bonds11

About ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate

ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate (PubChem CID 62012622) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate
PubChem CID62012622
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Nameethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN(C)CCC(=O)OCC
InChIInChI=1S/C14H26N2O5/c1-4-20-13(18)7-6-9-15-12(17)11-16(3)10-8-14(19)21-5-2/h4-11H2,1-3H3,(H,15,17)
InChIKeyQGAYERMZQKSIHK-UHFFFAOYSA-N
XLogP0.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]butanoate
CID 60683876
ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate
CID 62013172
methyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate
CID 62010683
ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate
CID 115638060
ethyl 2-[[2-(2-aminoethylamino)-2-oxoethyl]-methylamino]acetate
CID 63381111
ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate
CID 62015098
ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate
CID 86908410
ethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate
CID 86908494
ethyl 3-[[3-(ethylamino)-3-oxopropyl]-methylamino]propanoate
CID 62326480
ethyl 3-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-methylamino]propanoate
CID 62011450
ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate
CID 103864941

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate (CID 62012622) is ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CN(C)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate?
The InChIKey is QGAYERMZQKSIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-4-20-13(18)7-6-9-15-12(17)11-16(3)10-8-14(19)21-5-2/h4-11H2,1-3H3,(H,15,17).
What are the key properties of ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate?
ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate has a molecular weight of 302.37 g/mol, XLogP of 0.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate is sourced from PubChem (CID 62012622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).