2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide

C12H23N3O9 — CID 174713919

About 2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide

2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide (PubChem CID 174713919) has the molecular formula C12H23N3O9 and a molecular weight of 353.33 g/mol. Its IUPAC name is 2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide
• PubChem CID: 174713919
• Molecular Formula: C12H23N3O9
• Molecular Weight: 353.33 g/mol
• Exact Mass: 353.14
• IUPAC Name: 2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide
• SMILES: CC(=O)NC(C=O)C(O)C(O)C(O)CO.NC(=O)CC(N)C(=O)O
• InChI: InChI=1S/C8H15NO6.C4H8N2O3/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11;5-2(4(8)9)1-3(6)7/h2,5-8,11,13-15H,3H2,1H3,(H,9,12);2H,1,5H2,(H2,6,7)(H,8,9)
• InChIKey: ACJZZFOOCSLGPS-UHFFFAOYSA-N
• XLogP: -4.96
• TPSA: 233.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.33
LogP ≤ 5	-4.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide?

The IUPAC name of 2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide (CID 174713919) is 2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide.

What is the SMILES notation for 2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide?

The canonical SMILES for 2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide is CC(=O)NC(C=O)C(O)C(O)C(O)CO.NC(=O)CC(N)C(=O)O.

What is the InChIKey of 2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide?

The InChIKey is ACJZZFOOCSLGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6.C4H8N2O3/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11;5-2(4(8)9)1-3(6)7/h2,5-8,11,13-15H,3H2,1H3,(H,9,12);2H,1,5H2,(H2,6,7)(H,8,9).

What are the key properties of 2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide?

2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide has a molecular weight of 353.33 g/mol, XLogP of -4.96, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide is sourced from PubChem (CID 174713919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).