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

C11H18N2O4 — CID 58730120

IUPACmethyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate
SMILESC=CCCC(=O)NC(CC(=O)OC)C(=O)NC
InChIInChI=1S/C11H18N2O4/c1-4-5-6-9(14)13-8(11(16)12-2)7-10(15)17-3/h4,8H,1,5-7H2,2-3H3,(H,12,16)(H,13,14)
InChIKeyNGRFRDOAIXNKTE-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.25
Rot. Bonds7

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

methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate (PubChem CID 58730120) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate
PubChem CID58730120
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Namemethyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate
SMILESC=CCCC(=O)NC(CC(=O)OC)C(=O)NC
InChIInChI=1S/C11H18N2O4/c1-4-5-6-9(14)13-8(11(16)12-2)7-10(15)17-3/h4,8H,1,5-7H2,2-3H3,(H,12,16)(H,13,14)
InChIKeyNGRFRDOAIXNKTE-UHFFFAOYSA-N
XLogP-0.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate?
The IUPAC name of methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate (CID 58730120) is methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate.
What is the SMILES notation for methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate?
The canonical SMILES for methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate is C=CCCC(=O)NC(CC(=O)OC)C(=O)NC.
What is the InChIKey of methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate?
The InChIKey is NGRFRDOAIXNKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-4-5-6-9(14)13-8(11(16)12-2)7-10(15)17-3/h4,8H,1,5-7H2,2-3H3,(H,12,16)(H,13,14).
What are the key properties of methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate?
methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate has a molecular weight of 242.27 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate is sourced from PubChem (CID 58730120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).