methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate

C12H20N2O4 — CID 58637786

IUPACmethyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate
SMILESC=CCCC(=O)NC(CC(=O)OC)C(=O)NCC
InChIInChI=1S/C12H20N2O4/c1-4-6-7-10(15)14-9(8-11(16)18-3)12(17)13-5-2/h4,9H,1,5-8H2,2-3H3,(H,13,17)(H,14,15)
InChIKeyUAOIJBNYPKMFAD-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.14
Rot. Bonds8

About methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate

methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate (PubChem CID 58637786) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate
PubChem CID58637786
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namemethyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate
SMILESC=CCCC(=O)NC(CC(=O)OC)C(=O)NCC
InChIInChI=1S/C12H20N2O4/c1-4-6-7-10(15)14-9(8-11(16)18-3)12(17)13-5-2/h4,9H,1,5-8H2,2-3H3,(H,13,17)(H,14,15)
InChIKeyUAOIJBNYPKMFAD-UHFFFAOYSA-N
XLogP0.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate?
The IUPAC name of methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate (CID 58637786) is methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate.
What is the SMILES notation for methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate?
The canonical SMILES for methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate is C=CCCC(=O)NC(CC(=O)OC)C(=O)NCC.
What is the InChIKey of methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate?
The InChIKey is UAOIJBNYPKMFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-6-7-10(15)14-9(8-11(16)18-3)12(17)13-5-2/h4,9H,1,5-8H2,2-3H3,(H,13,17)(H,14,15).
What are the key properties of methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate?
methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate has a molecular weight of 256.30 g/mol, XLogP of 0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate is sourced from PubChem (CID 58637786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).