4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C11H14N2O4 — CID 77070404

IUPAC4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1onc(C)c1C
InChIInChI=1S/C11H14N2O4/c1-5(6(2)11(15)16)9(14)12-10-7(3)8(4)13-17-10/h1-4H3,(H,12,14)(H,15,16)
InChIKeyWSODESKUDJTFFM-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.65
Rot. Bonds3

About 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 77070404) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID77070404
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1onc(C)c1C
InChIInChI=1S/C11H14N2O4/c1-5(6(2)11(15)16)9(14)12-10-7(3)8(4)13-17-10/h1-4H3,(H,12,14)(H,15,16)
InChIKeyWSODESKUDJTFFM-UHFFFAOYSA-N
XLogP1.65
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 77070404) is 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)Nc1onc(C)c1C.
What is the InChIKey of 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is WSODESKUDJTFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-5(6(2)11(15)16)9(14)12-10-7(3)8(4)13-17-10/h1-4H3,(H,12,14)(H,15,16).
What are the key properties of 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 77070404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).