4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid

C12H18N2O4 — CID 79350321

IUPAC4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid
SMILESCC1(C)C(NC(=O)NC(=O)C=CC(=O)O)C1(C)C
InChIInChI=1S/C12H18N2O4/c1-11(2)9(12(11,3)4)14-10(18)13-7(15)5-6-8(16)17/h5-6,9H,1-4H3,(H,16,17)(H2,13,14,15,18)
InChIKeyALKKJIJSPNQDOT-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.89
Rot. Bonds3

About 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid

4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid (PubChem CID 79350321) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid
PubChem CID79350321
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid
SMILESCC1(C)C(NC(=O)NC(=O)C=CC(=O)O)C1(C)C
InChIInChI=1S/C12H18N2O4/c1-11(2)9(12(11,3)4)14-10(18)13-7(15)5-6-8(16)17/h5-6,9H,1-4H3,(H,16,17)(H2,13,14,15,18)
InChIKeyALKKJIJSPNQDOT-UHFFFAOYSA-N
XLogP0.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.89
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-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid (CID 79350321) is 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid is CC1(C)C(NC(=O)NC(=O)C=CC(=O)O)C1(C)C.
What is the InChIKey of 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid?
The InChIKey is ALKKJIJSPNQDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-11(2)9(12(11,3)4)14-10(18)13-7(15)5-6-8(16)17/h5-6,9H,1-4H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid?
4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid is sourced from PubChem (CID 79350321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).