2-ethyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid

C13H21N3O3 — CID 79806400

IUPAC2-ethyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid
SMILESCCC(CC)(Nc1nccn(C(C)C)c1=O)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-5-13(6-2,12(18)19)15-10-11(17)16(9(3)4)8-7-14-10/h7-9H,5-6H2,1-4H3,(H,14,15)(H,18,19)
InChIKeyJIODBLVLNLNGTA-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.88
Rot. Bonds6

About 2-ethyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid

2-ethyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid (PubChem CID 79806400) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-ethyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid
PubChem CID79806400
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-ethyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid
SMILESCCC(CC)(Nc1nccn(C(C)C)c1=O)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-5-13(6-2,12(18)19)15-10-11(17)16(9(3)4)8-7-14-10/h7-9H,5-6H2,1-4H3,(H,14,15)(H,18,19)
InChIKeyJIODBLVLNLNGTA-UHFFFAOYSA-N
XLogP1.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid (CID 79806400) is 2-ethyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid is CCC(CC)(Nc1nccn(C(C)C)c1=O)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid?
The InChIKey is JIODBLVLNLNGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-5-13(6-2,12(18)19)15-10-11(17)16(9(3)4)8-7-14-10/h7-9H,5-6H2,1-4H3,(H,14,15)(H,18,19).
What are the key properties of 2-ethyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid?
2-ethyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid is sourced from PubChem (CID 79806400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).