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

C12H24N2O3 — CID 60648237

IUPACethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(=O)NCC(C)C
InChIInChI=1S/C12H24N2O3/c1-4-17-12(16)6-5-7-13-9-11(15)14-8-10(2)3/h10,13H,4-9H2,1-3H3,(H,14,15)
InChIKeyKXKUYWCFYADOFO-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.69
Rot. Bonds9

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

ethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate (PubChem CID 60648237) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate
PubChem CID60648237
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nameethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(=O)NCC(C)C
InChIInChI=1S/C12H24N2O3/c1-4-17-12(16)6-5-7-13-9-11(15)14-8-10(2)3/h10,13H,4-9H2,1-3H3,(H,14,15)
InChIKeyKXKUYWCFYADOFO-UHFFFAOYSA-N
XLogP0.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate
CID 60687680
2-(3-hydroxypropylamino)-N-(2-methylpropyl)acetamide
CID 43389745
ethyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate
CID 60671852
ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate
CID 60648259
ethyl 4-[[2-(cyclopentylamino)-2-oxoethyl]amino]butanoate
CID 60648375
ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate
CID 82962195
ethyl 4-(propylamino)butanoate;hydrochloride
CID 88662585
ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate
CID 60687916
ethyl 4-(2-chloropropanoylamino)butanoate
CID 64576746
2-(hex-5-ynylamino)-N-(2-methylpropyl)acetamide
CID 106211958
3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid
CID 64579324
ethyl 4-(4-hydroxybutylamino)butanoate
CID 64580289

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate (CID 60648237) is ethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate is CCOC(=O)CCCNCC(=O)NCC(C)C.
What is the InChIKey of ethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate?
The InChIKey is KXKUYWCFYADOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-17-12(16)6-5-7-13-9-11(15)14-8-10(2)3/h10,13H,4-9H2,1-3H3,(H,14,15).
What are the key properties of ethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate?
ethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate has a molecular weight of 244.33 g/mol, XLogP of 0.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butanoate is sourced from PubChem (CID 60648237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).