4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid

C13H20N2O4 — CID 76943271

IUPAC4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCC(NC(=O)NC(=O)C=CC(=O)O)C1CCCCC1
InChIInChI=1S/C13H20N2O4/c1-9(10-5-3-2-4-6-10)14-13(19)15-11(16)7-8-12(17)18/h7-10H,2-6H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyHKHFOBHJDKIUFJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.42
Rot. Bonds4

About 4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid

4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 76943271) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID76943271
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCC(NC(=O)NC(=O)C=CC(=O)O)C1CCCCC1
InChIInChI=1S/C13H20N2O4/c1-9(10-5-3-2-4-6-10)14-13(19)15-11(16)7-8-12(17)18/h7-10H,2-6H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyHKHFOBHJDKIUFJ-UHFFFAOYSA-N
XLogP1.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-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

5-[[(1S)-1-cycloheptylethyl]amino]-5-oxopentanoic acid
CID 81391268
(E)-3-[[(1S)-1-cyclohexylethyl]amino]prop-2-enoic acid
CID 103257529
(E)-N-[(1S)-1-cyclohexylethyl]but-2-enamide
CID 81384583
5-(1-cyclopropylethylcarbamoylamino)-5-oxopentanoic acid
CID 43533623
(E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid
CID 103257919
N-[(1R)-1-cycloheptylethyl]prop-2-enamide
CID 81392730
N-(1-cyclohexylethyl)prop-2-enamide
CID 541857
6-(1-cyclohexylethylamino)-6-oxohexanoic acid
CID 62405389
(E)-4-(1-cyclopentylethylamino)but-2-enoic acid
CID 103251920
tert-butyl N-[[(1S)-1-cyclohexylethyl]carbamoyl]carbamate
CID 142180276
N,N'-bis[(1S)-1-cyclohexylethyl]butanediamide
CID 132596983
N,N'-bis[(1S)-1-cyclohexylethyl]pentadecanediamide
CID 102132492

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid (CID 76943271) is 4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid is CC(NC(=O)NC(=O)C=CC(=O)O)C1CCCCC1.
What is the InChIKey of 4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is HKHFOBHJDKIUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-9(10-5-3-2-4-6-10)14-13(19)15-11(16)7-8-12(17)18/h7-10H,2-6H2,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid?
4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 76943271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).