5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid

C14H23N3O3 — CID 104683131

IUPAC5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid
SMILESCC(CCCNc1nccn(C(C)(C)C)c1=O)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-10(13(19)20)6-5-7-15-11-12(18)17(9-8-16-11)14(2,3)4/h8-10H,5-7H2,1-4H3,(H,15,16)(H,19,20)
InChIKeyJRQZWCDLHGLAEF-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.91
Rot. Bonds6

About 5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid

5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid (PubChem CID 104683131) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid
PubChem CID104683131
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid
SMILESCC(CCCNc1nccn(C(C)(C)C)c1=O)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-10(13(19)20)6-5-7-15-11-12(18)17(9-8-16-11)14(2,3)4/h8-10H,5-7H2,1-4H3,(H,15,16)(H,19,20)
InChIKeyJRQZWCDLHGLAEF-UHFFFAOYSA-N
XLogP1.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid (CID 104683131) is 5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid is CC(CCCNc1nccn(C(C)(C)C)c1=O)C(=O)O.
What is the InChIKey of 5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid?
The InChIKey is JRQZWCDLHGLAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10(13(19)20)6-5-7-15-11-12(18)17(9-8-16-11)14(2,3)4/h8-10H,5-7H2,1-4H3,(H,15,16)(H,19,20).
What are the key properties of 5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid?
5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 104683131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).