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

C12H19N3O3 — CID 81065935

IUPAC3-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid
SMILESCC(CNc1nccn(C(C)C)c1=O)CC(=O)O
InChIInChI=1S/C12H19N3O3/c1-8(2)15-5-4-13-11(12(15)18)14-7-9(3)6-10(16)17/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,16,17)
InChIKeySMGYXUKPBVMLNL-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.35
Rot. Bonds6

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

3-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid (PubChem CID 81065935) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid
PubChem CID81065935
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid
SMILESCC(CNc1nccn(C(C)C)c1=O)CC(=O)O
InChIInChI=1S/C12H19N3O3/c1-8(2)15-5-4-13-11(12(15)18)14-7-9(3)6-10(16)17/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,16,17)
InChIKeySMGYXUKPBVMLNL-UHFFFAOYSA-N
XLogP1.35
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid (CID 81065935) is 3-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid is CC(CNc1nccn(C(C)C)c1=O)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid?
The InChIKey is SMGYXUKPBVMLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(2)15-5-4-13-11(12(15)18)14-7-9(3)6-10(16)17/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,16,17).
What are the key properties of 3-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid?
3-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]butanoic acid is sourced from PubChem (CID 81065935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).