4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C14H22N2O4 — CID 76992058

IUPAC4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)N(C)C1CCCCC1
InChIInChI=1S/C14H22N2O4/c1-9(10(2)13(18)19)12(17)15-14(20)16(3)11-7-5-4-6-8-11/h11H,4-8H2,1-3H3,(H,18,19)(H,15,17,20)
InChIKeyIJJUSKNJPVZTEN-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.91
Rot. Bonds3

About 4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992058) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992058
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)N(C)C1CCCCC1
InChIInChI=1S/C14H22N2O4/c1-9(10(2)13(18)19)12(17)15-14(20)16(3)11-7-5-4-6-8-11/h11H,4-8H2,1-3H3,(H,18,19)(H,15,17,20)
InChIKeyIJJUSKNJPVZTEN-UHFFFAOYSA-N
XLogP1.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[cycloheptyl(methyl)carbamoyl]acetamide
CID 43614380
(Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55167930
(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]propanoic acid
CID 78972171
3-chloro-N-[cyclohexyl(methyl)carbamoyl]propanamide
CID 43146223
1-cyclobutyl-1,3-dimethylurea
CID 66861755
(Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
CID 55256557
1-cyclohexyl-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 115584066
N-cyclohexyl-N-methyl-2-oxopropanamide
CID 115175558
4-[[cycloheptyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61201100
4-[[cyclooctyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024931
3-[[cycloheptyl(methyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid
CID 65266389
3-[[cyclohexyl(methyl)carbamoyl]amino]-2,2-dimethylpropanoic acid
CID 113308086

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992058) is 4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)N(C)C1CCCCC1.
What is the InChIKey of 4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is IJJUSKNJPVZTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-9(10(2)13(18)19)12(17)15-14(20)16(3)11-7-5-4-6-8-11/h11H,4-8H2,1-3H3,(H,18,19)(H,15,17,20).
What are the key properties of 4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).