3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid

C12H18N6O5 — CID 67608572

About 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid

3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid (PubChem CID 67608572) has the molecular formula C12H18N6O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid
• PubChem CID: 67608572
• Molecular Formula: C12H18N6O5
• Molecular Weight: 326.31 g/mol
• Exact Mass: 326.13
• IUPAC Name: 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid
• SMILES: COCCNC(=O)c1nc(N)c(C(=O)NCCC(=O)O)nc1N
• InChI: InChI=1S/C12H18N6O5/c1-23-5-4-16-12(22)8-10(14)17-7(9(13)18-8)11(21)15-3-2-6(19)20/h2-5H2,1H3,(H2,13,18)(H2,14,17)(H,15,21)(H,16,22)(H,19,20)
• InChIKey: BIOLVFBKUCVGNZ-UHFFFAOYSA-N
• XLogP: -1.78
• TPSA: 182.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.31
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid (CID 67608572) is 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid is COCCNC(=O)c1nc(N)c(C(=O)NCCC(=O)O)nc1N.

What is the InChIKey of 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid?

The InChIKey is BIOLVFBKUCVGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O5/c1-23-5-4-16-12(22)8-10(14)17-7(9(13)18-8)11(21)15-3-2-6(19)20/h2-5H2,1H3,(H2,13,18)(H2,14,17)(H,15,21)(H,16,22)(H,19,20).

What are the key properties of 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid?

3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid has a molecular weight of 326.31 g/mol, XLogP of -1.78, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67608572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).