2-[methyl-[(4E)-5-oxo-4-[(E)-3-phenylprop-2-enylidene]-1H-imidazol-2-yl]amino]acetic acid

C15H15N3O3 — CID 135478082

IUPAC2-[methyl-[(4E)-5-oxo-4-[(E)-3-phenylprop-2-enylidene]-1H-imidazol-2-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1=N/C(=C/C=C/c2ccccc2)C(=O)N1
InChIInChI=1S/C15H15N3O3/c1-18(10-13(19)20)15-16-12(14(21)17-15)9-5-8-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,19,20)(H,16,17,21)/b8-5+,12-9+
InChIKeyWXRQCAQNFXMEMY-LRELXJSQSA-N
MW285.30 g/mol
LogP1.09
Rot. Bonds4

About 2-[methyl-[(4E)-5-oxo-4-[(E)-3-phenylprop-2-enylidene]-1H-imidazol-2-yl]amino]acetic acid

2-[methyl-[(4E)-5-oxo-4-[(E)-3-phenylprop-2-enylidene]-1H-imidazol-2-yl]amino]acetic acid (PubChem CID 135478082) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[methyl-[(4E)-5-oxo-4-[(E)-3-phenylprop-2-enylidene]-1H-imidazol-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(4E)-5-oxo-4-[(E)-3-phenylprop-2-enylidene]-1H-imidazol-2-yl]amino]acetic acid
PubChem CID135478082
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name2-[methyl-[(4E)-5-oxo-4-[(E)-3-phenylprop-2-enylidene]-1H-imidazol-2-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1=N/C(=C/C=C/c2ccccc2)C(=O)N1
InChIInChI=1S/C15H15N3O3/c1-18(10-13(19)20)15-16-12(14(21)17-15)9-5-8-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,19,20)(H,16,17,21)/b8-5+,12-9+
InChIKeyWXRQCAQNFXMEMY-LRELXJSQSA-N
XLogP1.09
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.09
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 2-[methyl-[(4E)-5-oxo-4-[(E)-3-phenylprop-2-enylidene]-1H-imidazol-2-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(4E)-5-oxo-4-[(E)-3-phenylprop-2-enylidene]-1H-imidazol-2-yl]amino]acetic acid (CID 135478082) is 2-[methyl-[(4E)-5-oxo-4-[(E)-3-phenylprop-2-enylidene]-1H-imidazol-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(4E)-5-oxo-4-[(E)-3-phenylprop-2-enylidene]-1H-imidazol-2-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(4E)-5-oxo-4-[(E)-3-phenylprop-2-enylidene]-1H-imidazol-2-yl]amino]acetic acid is CN(CC(=O)O)C1=N/C(=C/C=C/c2ccccc2)C(=O)N1.
What is the InChIKey of 2-[methyl-[(4E)-5-oxo-4-[(E)-3-phenylprop-2-enylidene]-1H-imidazol-2-yl]amino]acetic acid?
The InChIKey is WXRQCAQNFXMEMY-LRELXJSQSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-18(10-13(19)20)15-16-12(14(21)17-15)9-5-8-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,19,20)(H,16,17,21)/b8-5+,12-9+.
What are the key properties of 2-[methyl-[(4E)-5-oxo-4-[(E)-3-phenylprop-2-enylidene]-1H-imidazol-2-yl]amino]acetic acid?
2-[methyl-[(4E)-5-oxo-4-[(E)-3-phenylprop-2-enylidene]-1H-imidazol-2-yl]amino]acetic acid has a molecular weight of 285.30 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4E)-5-oxo-4-[(E)-3-phenylprop-2-enylidene]-1H-imidazol-2-yl]amino]acetic acid is sourced from PubChem (CID 135478082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).