4-(dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid

C12H16N2O4 — CID 54957767

IUPAC4-(dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)NC(C1CC1)C1CC1
InChIInChI=1S/C12H16N2O4/c15-9(5-6-10(16)17)13-12(18)14-11(7-1-2-7)8-3-4-8/h5-8,11H,1-4H2,(H,16,17)(H2,13,14,15,18)
InChIKeySKUXRXPSYLJFGE-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.64
Rot. Bonds5

About 4-(dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid

4-(dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 54957767) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID54957767
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-(dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)NC(C1CC1)C1CC1
InChIInChI=1S/C12H16N2O4/c15-9(5-6-10(16)17)13-12(18)14-11(7-1-2-7)8-3-4-8/h5-8,11H,1-4H2,(H,16,17)(H2,13,14,15,18)
InChIKeySKUXRXPSYLJFGE-UHFFFAOYSA-N
XLogP0.64
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid (CID 54957767) is 4-(dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NC(=O)NC(C1CC1)C1CC1.
What is the InChIKey of 4-(dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is SKUXRXPSYLJFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-9(5-6-10(16)17)13-12(18)14-11(7-1-2-7)8-3-4-8/h5-8,11H,1-4H2,(H,16,17)(H2,13,14,15,18).
What are the key properties of 4-(dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
4-(dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dicyclopropylmethylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54957767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).