4-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid

C12H15N3O3 — CID 75405751

IUPAC4-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)/C=C/c1cnccn1
InChIInChI=1S/C12H15N3O3/c1-15(8-2-3-12(17)18)11(16)5-4-10-9-13-6-7-14-10/h4-7,9H,2-3,8H2,1H3,(H,17,18)/b5-4+
InChIKeyHUOLEVQKJOQDJW-SNAWJCMRSA-N
MW249.27 g/mol
LogP0.81
Rot. Bonds6

About 4-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid

4-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid (PubChem CID 75405751) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid
PubChem CID75405751
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)/C=C/c1cnccn1
InChIInChI=1S/C12H15N3O3/c1-15(8-2-3-12(17)18)11(16)5-4-10-9-13-6-7-14-10/h4-7,9H,2-3,8H2,1H3,(H,17,18)/b5-4+
InChIKeyHUOLEVQKJOQDJW-SNAWJCMRSA-N
XLogP0.81
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
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-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid (CID 75405751) is 4-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid is CN(CCCC(=O)O)C(=O)/C=C/c1cnccn1.
What is the InChIKey of 4-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid?
The InChIKey is HUOLEVQKJOQDJW-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-15(8-2-3-12(17)18)11(16)5-4-10-9-13-6-7-14-10/h4-7,9H,2-3,8H2,1H3,(H,17,18)/b5-4+.
What are the key properties of 4-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid?
4-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 75405751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).