4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

C14H22N2O4 — CID 77014861

IUPAC4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC(CC1CC1)NC(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C14H22N2O4/c1-4-11(7-10-5-6-10)15-14(20)16-12(17)8(2)9(3)13(18)19/h10-11H,4-7H2,1-3H3,(H,18,19)(H2,15,16,17,20)
InChIKeyNXPXWJDDCQBJIA-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.81
Rot. Bonds6

About 4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 77014861) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID77014861
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC(CC1CC1)NC(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C14H22N2O4/c1-4-11(7-10-5-6-10)15-14(20)16-12(17)8(2)9(3)13(18)19/h10-11H,4-7H2,1-3H3,(H,18,19)(H2,15,16,17,20)
InChIKeyNXPXWJDDCQBJIA-UHFFFAOYSA-N
XLogP1.81
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-(Dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 54957767
(Z)-4-(1-cyclopropylethylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55167737
(Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55167930
(Z)-2,3-dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 55168316
(Z)-4-[(2,2-dimethylcyclopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168506
(Z)-4-(cyclobutylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168507
(Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid
CID 55170037
(Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
CID 55256557
4-(6-Methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 61470460
4-(1-Cyclopropylethylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76210673
4-[[1-Cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76210690
2,3-Dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76210729

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 77014861) is 4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is CCC(CC1CC1)NC(=O)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is NXPXWJDDCQBJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-11(7-10-5-6-10)15-14(20)16-12(17)8(2)9(3)13(18)19/h10-11H,4-7H2,1-3H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 77014861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).