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

C12H19N3O3 — CID 62938736

IUPAC3-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid
SMILESCC(C)C(Nc1nccn(C(C)C)c1=O)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-7(2)9(12(17)18)14-10-11(16)15(8(3)4)6-5-13-10/h5-9H,1-4H3,(H,13,14)(H,17,18)
InChIKeyRQYZMMHUCNDCEW-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.35
Rot. Bonds5

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

3-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid (PubChem CID 62938736) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid
PubChem CID62938736
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid
SMILESCC(C)C(Nc1nccn(C(C)C)c1=O)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-7(2)9(12(17)18)14-10-11(16)15(8(3)4)6-5-13-10/h5-9H,1-4H3,(H,13,14)(H,17,18)
InChIKeyRQYZMMHUCNDCEW-UHFFFAOYSA-N
XLogP1.35
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid (CID 62938736) is 3-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid is CC(C)C(Nc1nccn(C(C)C)c1=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid?
The InChIKey is RQYZMMHUCNDCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7(2)9(12(17)18)14-10-11(16)15(8(3)4)6-5-13-10/h5-9H,1-4H3,(H,13,14)(H,17,18).
What are the key properties of 3-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid?
3-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid is sourced from PubChem (CID 62938736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).