4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid

C9H15NO3 — CID 84563551

IUPAC4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid
SMILESC=CCN(CC)C(=O)CCC(=O)O
InChIInChI=1S/C9H15NO3/c1-3-7-10(4-2)8(11)5-6-9(12)13/h3H,1,4-7H2,2H3,(H,12,13)
InChIKeyLYCOAWGKMNNPNP-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.89
Rot. Bonds6

About 4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid

4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid (PubChem CID 84563551) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid
PubChem CID84563551
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid
SMILESC=CCN(CC)C(=O)CCC(=O)O
InChIInChI=1S/C9H15NO3/c1-3-7-10(4-2)8(11)5-6-9(12)13/h3H,1,4-7H2,2H3,(H,12,13)
InChIKeyLYCOAWGKMNNPNP-UHFFFAOYSA-N
XLogP0.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-(Diethylamino)-4-oxobutanoic acid
CID 15205
Stk003242
CID 5157666
4-[Methyl(prop-2-enyl)amino]butanoic acid
CID 19426631
3-(N,N-diallylcarbamoyl)propionic acid
CID 20525038
4-[Bis(prop-2-enyl)amino]-4-oxobutanoate
CID 20583722
3-[Bis(prop-2-enyl)carbamoyl]but-3-enoic acid
CID 21807172
4-[Methyl(prop-2-enoyl)amino]butanoic acid
CID 43151837
4-[Methyl(propyl)amino]-4-oxobutanoic acid
CID 43270978
4-(2,5-Dihydro-pyrrol-1-yl)-4-oxo-butyric acid methyl ester
CID 57549173
4-[Methyl(prop-1-en-2-yl)amino]-4-oxobutanoic acid
CID 58091829
Methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate
CID 58350320
4-Oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid
CID 59324980

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid (CID 84563551) is 4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid is C=CCN(CC)C(=O)CCC(=O)O.
What is the InChIKey of 4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid?
The InChIKey is LYCOAWGKMNNPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-7-10(4-2)8(11)5-6-9(12)13/h3H,1,4-7H2,2H3,(H,12,13).
What are the key properties of 4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid?
4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(prop-2-enyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 84563551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).