3-methoxy-2-(pent-4-enoylamino)propanoic acid

C9H15NO4 — CID 81077622

IUPAC3-methoxy-2-(pent-4-enoylamino)propanoic acid
SMILESC=CCCC(=O)NC(COC)C(=O)O
InChIInChI=1S/C9H15NO4/c1-3-4-5-8(11)10-7(6-14-2)9(12)13/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13)
InChIKeyYUMQQHICUQXSPS-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.17
Rot. Bonds7

About 3-methoxy-2-(pent-4-enoylamino)propanoic acid

3-methoxy-2-(pent-4-enoylamino)propanoic acid (PubChem CID 81077622) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-methoxy-2-(pent-4-enoylamino)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(pent-4-enoylamino)propanoic acid
PubChem CID81077622
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3-methoxy-2-(pent-4-enoylamino)propanoic acid
SMILESC=CCCC(=O)NC(COC)C(=O)O
InChIInChI=1S/C9H15NO4/c1-3-4-5-8(11)10-7(6-14-2)9(12)13/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13)
InChIKeyYUMQQHICUQXSPS-UHFFFAOYSA-N
XLogP0.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methoxy-2-(pent-4-enoylamino)propanoic acid 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 3-methoxy-2-(pent-4-enoylamino)propanoic acid?
The IUPAC name of 3-methoxy-2-(pent-4-enoylamino)propanoic acid (CID 81077622) is 3-methoxy-2-(pent-4-enoylamino)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(pent-4-enoylamino)propanoic acid?
The canonical SMILES for 3-methoxy-2-(pent-4-enoylamino)propanoic acid is C=CCCC(=O)NC(COC)C(=O)O.
What is the InChIKey of 3-methoxy-2-(pent-4-enoylamino)propanoic acid?
The InChIKey is YUMQQHICUQXSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-4-5-8(11)10-7(6-14-2)9(12)13/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13).
What are the key properties of 3-methoxy-2-(pent-4-enoylamino)propanoic acid?
3-methoxy-2-(pent-4-enoylamino)propanoic acid has a molecular weight of 201.22 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(pent-4-enoylamino)propanoic acid is sourced from PubChem (CID 81077622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).