methyl 3-(2-aminopent-4-enoylamino)propanoate

C9H16N2O3 — CID 58747518

IUPACmethyl 3-(2-aminopent-4-enoylamino)propanoate
SMILESC=CCC(N)C(=O)NCCC(=O)OC
InChIInChI=1S/C9H16N2O3/c1-3-4-7(10)9(13)11-6-5-8(12)14-2/h3,7H,1,4-6,10H2,2H3,(H,11,13)
InChIKeyCCOIOYJIYXISBP-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.43
Rot. Bonds6

About methyl 3-(2-aminopent-4-enoylamino)propanoate

methyl 3-(2-aminopent-4-enoylamino)propanoate (PubChem CID 58747518) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is methyl 3-(2-aminopent-4-enoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-aminopent-4-enoylamino)propanoate
PubChem CID58747518
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Namemethyl 3-(2-aminopent-4-enoylamino)propanoate
SMILESC=CCC(N)C(=O)NCCC(=O)OC
InChIInChI=1S/C9H16N2O3/c1-3-4-7(10)9(13)11-6-5-8(12)14-2/h3,7H,1,4-6,10H2,2H3,(H,11,13)
InChIKeyCCOIOYJIYXISBP-UHFFFAOYSA-N
XLogP-0.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(2-aminopent-4-enoylamino)propanoate 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 3-(2-aminopent-4-enoylamino)propanoate?
The IUPAC name of methyl 3-(2-aminopent-4-enoylamino)propanoate (CID 58747518) is methyl 3-(2-aminopent-4-enoylamino)propanoate.
What is the SMILES notation for methyl 3-(2-aminopent-4-enoylamino)propanoate?
The canonical SMILES for methyl 3-(2-aminopent-4-enoylamino)propanoate is C=CCC(N)C(=O)NCCC(=O)OC.
What is the InChIKey of methyl 3-(2-aminopent-4-enoylamino)propanoate?
The InChIKey is CCOIOYJIYXISBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-3-4-7(10)9(13)11-6-5-8(12)14-2/h3,7H,1,4-6,10H2,2H3,(H,11,13).
What are the key properties of methyl 3-(2-aminopent-4-enoylamino)propanoate?
methyl 3-(2-aminopent-4-enoylamino)propanoate has a molecular weight of 200.24 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminopent-4-enoylamino)propanoate is sourced from PubChem (CID 58747518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).