3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid

C21H28N2O4 — CID 119107635

IUPAC3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid
SMILESC=CCNC(=O)c1ccc(NC(=O)C(C)(CC(=O)O)C2CCCCC2)cc1
InChIInChI=1S/C21H28N2O4/c1-3-13-22-19(26)15-9-11-17(12-10-15)23-20(27)21(2,14-18(24)25)16-7-5-4-6-8-16/h3,9-12,16H,1,4-8,13-14H2,2H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyGFUDCVCFAFJERQ-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.60
Rot. Bonds8

About 3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid

3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid (PubChem CID 119107635) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid
PubChem CID119107635
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid
SMILESC=CCNC(=O)c1ccc(NC(=O)C(C)(CC(=O)O)C2CCCCC2)cc1
InChIInChI=1S/C21H28N2O4/c1-3-13-22-19(26)15-9-11-17(12-10-15)23-20(27)21(2,14-18(24)25)16-7-5-4-6-8-16/h3,9-12,16H,1,4-8,13-14H2,2H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyGFUDCVCFAFJERQ-UHFFFAOYSA-N
XLogP3.60
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid
CID 119107600
3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid
CID 119107601
4-[(2-amino-2-methylpropanoyl)amino]-N-prop-2-enylbenzamide
CID 61267193
4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107564
N-cyclohexyl-N'-[4-(prop-2-enylcarbamoyl)phenyl]oxamide
CID 155945860
N-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 62726927
4-N-cycloheptyl-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043526
4-[(2,2-dimethylcyclopentyl)amino]-N-prop-2-enylbenzamide
CID 79860273
4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107571
(3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 99773752
4-[(2-hydroxycyclopentanecarbonyl)amino]-N-prop-2-enylbenzamide
CID 110015373
4-N-(4-acetamidophenyl)-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043595

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid?
The IUPAC name of 3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid (CID 119107635) is 3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid?
The canonical SMILES for 3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid is C=CCNC(=O)c1ccc(NC(=O)C(C)(CC(=O)O)C2CCCCC2)cc1.
What is the InChIKey of 3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid?
The InChIKey is GFUDCVCFAFJERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-13-22-19(26)15-9-11-17(12-10-15)23-20(27)21(2,14-18(24)25)16-7-5-4-6-8-16/h3,9-12,16H,1,4-8,13-14H2,2H3,(H,22,26)(H,23,27)(H,24,25).
What are the key properties of 3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid?
3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid has a molecular weight of 372.47 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid is sourced from PubChem (CID 119107635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).