3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid

C11H17NO6 — CID 6995916

IUPAC3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid
SMILESCCOC(=O)C(/C=N/CCC(=O)O)C(=O)OCC
InChIInChI=1S/C11H17NO6/c1-3-17-10(15)8(11(16)18-4-2)7-12-6-5-9(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/b12-7+
InChIKeyDNEBAVAJGMFYOB-KPKJPENVSA-N
MW259.26 g/mol
LogP0.27
Rot. Bonds8

About 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid

3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid (PubChem CID 6995916) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid
PubChem CID6995916
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid
SMILESCCOC(=O)C(/C=N/CCC(=O)O)C(=O)OCC
InChIInChI=1S/C11H17NO6/c1-3-17-10(15)8(11(16)18-4-2)7-12-6-5-9(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/b12-7+
InChIKeyDNEBAVAJGMFYOB-KPKJPENVSA-N
XLogP0.27
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]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-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid?
The IUPAC name of 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid (CID 6995916) is 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid.
What is the SMILES notation for 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid?
The canonical SMILES for 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid is CCOC(=O)C(/C=N/CCC(=O)O)C(=O)OCC.
What is the InChIKey of 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid?
The InChIKey is DNEBAVAJGMFYOB-KPKJPENVSA-N. The full InChI is InChI=1S/C11H17NO6/c1-3-17-10(15)8(11(16)18-4-2)7-12-6-5-9(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/b12-7+.
What are the key properties of 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid?
3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid has a molecular weight of 259.26 g/mol, XLogP of 0.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoic acid is sourced from PubChem (CID 6995916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).