4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid

C13H21N3O4 — CID 76905443

IUPAC4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
SMILESCC(CN1CCCCC1)NC(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C13H21N3O4/c1-10(9-16-7-3-2-4-8-16)14-13(20)15-11(17)5-6-12(18)19/h5-6,10H,2-4,7-9H2,1H3,(H,18,19)(H2,14,15,17,20)
InChIKeyACWLXLIJBKYUOX-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.33
Rot. Bonds5

About 4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid

4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid (PubChem CID 76905443) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
PubChem CID76905443
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
SMILESCC(CN1CCCCC1)NC(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C13H21N3O4/c1-10(9-16-7-3-2-4-8-16)14-13(20)15-11(17)5-6-12(18)19/h5-6,10H,2-4,7-9H2,1H3,(H,18,19)(H2,14,15,17,20)
InChIKeyACWLXLIJBKYUOX-UHFFFAOYSA-N
XLogP0.33
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic 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

2-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)acetic acid
CID 61499964
(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 54953860
2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 65300289
N-(1-pyrrolidin-1-ylpropan-2-yl)prop-2-enamide
CID 61473845
1-ethyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590502
1-cyclopropyl-3-(1-piperidin-1-ylpropan-2-yl)urea
CID 115579826
(2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide
CID 138652142
(E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
CID 109374295
N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 61217024
2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid
CID 114898104
4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76943271
1-cyclopentyl-3-(1-piperidin-1-ylpropan-2-yl)urea
CID 113222806

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid (CID 76905443) is 4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid is CC(CN1CCCCC1)NC(=O)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid?
The InChIKey is ACWLXLIJBKYUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-10(9-16-7-3-2-4-8-16)14-13(20)15-11(17)5-6-12(18)19/h5-6,10H,2-4,7-9H2,1H3,(H,18,19)(H2,14,15,17,20).
What are the key properties of 4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid?
4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 76905443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).