methyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate

C12H24N2O3 — CID 62026967

IUPACmethyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate
SMILESCCCCNC(=O)CN(CC)CCC(=O)OC
InChIInChI=1S/C12H24N2O3/c1-4-6-8-13-11(15)10-14(5-2)9-7-12(16)17-3/h4-10H2,1-3H3,(H,13,15)
InChIKeyOKPGTYOQULWWQP-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.79
Rot. Bonds9

About methyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate

methyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate (PubChem CID 62026967) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate
PubChem CID62026967
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate
SMILESCCCCNC(=O)CN(CC)CCC(=O)OC
InChIInChI=1S/C12H24N2O3/c1-4-6-8-13-11(15)10-14(5-2)9-7-12(16)17-3/h4-10H2,1-3H3,(H,13,15)
InChIKeyOKPGTYOQULWWQP-UHFFFAOYSA-N
XLogP0.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate
CID 62010683
N-butyl-2-(diethylamino)acetamide
CID 54813643
N-butyl-2-(dipropylamino)acetamide
CID 54817378
methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate
CID 159597212
2-[ethyl(propyl)amino]-N-propylacetamide
CID 135183244
ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate
CID 62013172
2-(diethylamino)-N-[3-[[2-(diethylamino)acetyl]amino]propyl]acetamide;dihydrochloride
CID 24832330
methyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate
CID 79668203
methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 11804507
methyl 3-(dihexylamino)propanoate
CID 11032971
methyl 3-[ethyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]amino]propanoate
CID 62026422
methyl 4-(hexylamino)-4-oxobutanoate
CID 108797523

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate?
The IUPAC name of methyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate (CID 62026967) is methyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate?
The canonical SMILES for methyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate is CCCCNC(=O)CN(CC)CCC(=O)OC.
What is the InChIKey of methyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate?
The InChIKey is OKPGTYOQULWWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-6-8-13-11(15)10-14(5-2)9-7-12(16)17-3/h4-10H2,1-3H3,(H,13,15).
What are the key properties of methyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate?
methyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate has a molecular weight of 244.33 g/mol, XLogP of 0.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate is sourced from PubChem (CID 62026967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).