2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid

C9H15NO4 — CID 56609305

IUPAC2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid
SMILESCCOC(=O)C/C(C)=N/C(C)C(=O)O
InChIInChI=1S/C9H15NO4/c1-4-14-8(11)5-6(2)10-7(3)9(12)13/h7H,4-5H2,1-3H3,(H,12,13)/b10-6+
InChIKeyGQLGXNRWYJSBHK-UXBLZVDNSA-N
MW201.22 g/mol
LogP0.87
Rot. Bonds5

About 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid

2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid (PubChem CID 56609305) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid
PubChem CID56609305
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid
SMILESCCOC(=O)C/C(C)=N/C(C)C(=O)O
InChIInChI=1S/C9H15NO4/c1-4-14-8(11)5-6(2)10-7(3)9(12)13/h7H,4-5H2,1-3H3,(H,12,13)/b10-6+
InChIKeyGQLGXNRWYJSBHK-UXBLZVDNSA-N
XLogP0.87
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid?
The IUPAC name of 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid (CID 56609305) is 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid.
What is the SMILES notation for 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid?
The canonical SMILES for 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid is CCOC(=O)C/C(C)=N/C(C)C(=O)O.
What is the InChIKey of 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid?
The InChIKey is GQLGXNRWYJSBHK-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-14-8(11)5-6(2)10-7(3)9(12)13/h7H,4-5H2,1-3H3,(H,12,13)/b10-6+.
What are the key properties of 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid?
2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid has a molecular weight of 201.22 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid is sourced from PubChem (CID 56609305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).