dimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate

C13H19N3O4 — CID 10401465

IUPACdimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)c1nc(C(C)C)n(C)c1N
InChIInChI=1S/C13H19N3O4/c1-7(2)12-15-10(11(14)16(12)3)8(13(18)20-5)6-9(17)19-4/h6-7H,14H2,1-5H3/b8-6+
InChIKeyGXMLDOYUTAMZGM-SOFGYWHQSA-N
MW281.31 g/mol
LogP0.86
Rot. Bonds4

About dimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate

dimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate (PubChem CID 10401465) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is dimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate
PubChem CID10401465
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namedimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)c1nc(C(C)C)n(C)c1N
InChIInChI=1S/C13H19N3O4/c1-7(2)12-15-10(11(14)16(12)3)8(13(18)20-5)6-9(17)19-4/h6-7H,14H2,1-5H3/b8-6+
InChIKeyGXMLDOYUTAMZGM-SOFGYWHQSA-N
XLogP0.86
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 dimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate (CID 10401465) is dimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate is COC(=O)/C=C(/C(=O)OC)c1nc(C(C)C)n(C)c1N.
What is the InChIKey of dimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate?
The InChIKey is GXMLDOYUTAMZGM-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-7(2)12-15-10(11(14)16(12)3)8(13(18)20-5)6-9(17)19-4/h6-7H,14H2,1-5H3/b8-6+.
What are the key properties of dimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate?
dimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate has a molecular weight of 281.31 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(5-amino-1-methyl-2-propan-2-ylimidazol-4-yl)but-2-enedioate is sourced from PubChem (CID 10401465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).