ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate

C12H23N3O4 — CID 60687680

IUPACethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(=O)NCCNC(C)=O
InChIInChI=1S/C12H23N3O4/c1-3-19-12(18)5-4-6-13-9-11(17)15-8-7-14-10(2)16/h13H,3-9H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyFGLGJNRQGYVAPQ-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.83
Rot. Bonds10

About ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate

ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate (PubChem CID 60687680) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate
PubChem CID60687680
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Nameethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(=O)NCCNC(C)=O
InChIInChI=1S/C12H23N3O4/c1-3-19-12(18)5-4-6-13-9-11(17)15-8-7-14-10(2)16/h13H,3-9H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyFGLGJNRQGYVAPQ-UHFFFAOYSA-N
XLogP-0.83
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate
CID 60648237
ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate
CID 60648259
ethyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate
CID 60671852
ethyl 4-[[2-(cyclopentylamino)-2-oxoethyl]amino]butanoate
CID 60648375
ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 4-(propylamino)butanoate;hydrochloride
CID 88662585
ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate
CID 60687916
3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid
CID 64579324
ethyl 4-(4-hydroxybutylamino)butanoate
CID 64580289
ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride
CID 119726258
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360
ethyl 4-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butanoate
CID 60671988

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate (CID 60687680) is ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate is CCOC(=O)CCCNCC(=O)NCCNC(C)=O.
What is the InChIKey of ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate?
The InChIKey is FGLGJNRQGYVAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-3-19-12(18)5-4-6-13-9-11(17)15-8-7-14-10(2)16/h13H,3-9H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate?
ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate has a molecular weight of 273.33 g/mol, XLogP of -0.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate is sourced from PubChem (CID 60687680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).