methyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate

C13H22N2O4 — CID 88927950

IUPACmethyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate
SMILESC=CCCC(=O)N(C)C(CC(=O)OC)C(=O)NCC
InChIInChI=1S/C13H22N2O4/c1-5-7-8-11(16)15(3)10(9-12(17)19-4)13(18)14-6-2/h5,10H,1,6-9H2,2-4H3,(H,14,18)
InChIKeyVSXUQFLEBQJROF-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.48
Rot. Bonds8

About methyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate

methyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate (PubChem CID 88927950) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate
PubChem CID88927950
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namemethyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate
SMILESC=CCCC(=O)N(C)C(CC(=O)OC)C(=O)NCC
InChIInChI=1S/C13H22N2O4/c1-5-7-8-11(16)15(3)10(9-12(17)19-4)13(18)14-6-2/h5,10H,1,6-9H2,2-4H3,(H,14,18)
InChIKeyVSXUQFLEBQJROF-UHFFFAOYSA-N
XLogP0.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid
CID 58637736
Dimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate
CID 58637742
Dimethyl 2-(2-aminopent-4-enoylamino)butanedioate
CID 58637745
2-[2-(Propanoylamino)pent-4-enoylamino]butanedioic acid
CID 58637765
Methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate
CID 58637786
2-[2-(Methylamino)pent-4-enoylamino]butanedioic acid
CID 58637800
Dimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate
CID 58637808
Methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate
CID 58730119
Methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate
CID 58730120
Methyl 3-(2-aminopent-4-enoylamino)propanoate
CID 58747518
methyl (3S)-3-(methylamino)-4-oxo-4-[[(2S)-1-oxo-3-(prop-1-enylamino)-1-(tritioamino)propan-2-yl]amino]butanoate
CID 59170601
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 87118833

Frequently Asked Questions

What is the IUPAC name of methyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate (CID 88927950) is methyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate is C=CCCC(=O)N(C)C(CC(=O)OC)C(=O)NCC.
What is the InChIKey of methyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate?
The InChIKey is VSXUQFLEBQJROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-5-7-8-11(16)15(3)10(9-12(17)19-4)13(18)14-6-2/h5,10H,1,6-9H2,2-4H3,(H,14,18).
What are the key properties of methyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate?
methyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate has a molecular weight of 270.33 g/mol, XLogP of 0.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate is sourced from PubChem (CID 88927950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).