3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]butanoic acid

C12H19N3O3 — CID 55156210

IUPAC3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C12H19N3O3/c1-8(7-9(16)17)14-10-11(18)15(6-5-13-10)12(2,3)4/h5-6,8H,7H2,1-4H3,(H,13,14)(H,16,17)
InChIKeyXBWLPWRHRUKDOW-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.27
Rot. Bonds4

About 3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]butanoic acid

3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]butanoic acid (PubChem CID 55156210) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]butanoic acid
PubChem CID55156210
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C12H19N3O3/c1-8(7-9(16)17)14-10-11(18)15(6-5-13-10)12(2,3)4/h5-6,8H,7H2,1-4H3,(H,13,14)(H,16,17)
InChIKeyXBWLPWRHRUKDOW-UHFFFAOYSA-N
XLogP1.27
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]butanoic acid?
The IUPAC name of 3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]butanoic acid (CID 55156210) is 3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]butanoic acid?
The canonical SMILES for 3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]butanoic acid is CC(CC(=O)O)Nc1nccn(C(C)(C)C)c1=O.
What is the InChIKey of 3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]butanoic acid?
The InChIKey is XBWLPWRHRUKDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(7-9(16)17)14-10-11(18)15(6-5-13-10)12(2,3)4/h5-6,8H,7H2,1-4H3,(H,13,14)(H,16,17).
What are the key properties of 3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]butanoic acid?
3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]butanoic acid is sourced from PubChem (CID 55156210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).