2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid

C₁₀H₁₂IN₃O₄ — CID 66341982

About 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid

2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid (PubChem CID 66341982) has the molecular formula C₁₀H₁₂IN₃O₄ and a molecular weight of 365.13 g/mol. Its IUPAC name is 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
• PubChem CID: 66341982
• Molecular Formula: C₁₀H₁₂IN₃O₄
• Molecular Weight: 365.13 g/mol
• Exact Mass: 364.99
• IUPAC Name: 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
• SMILES: CC(=O)NC(Cn1cnc(C)c(I)c1=O)C(=O)O
• InChI: InChI=1S/C10H12IN3O4/c1-5-8(11)9(16)14(4-12-5)3-7(10(17)18)13-6(2)15/h4,7H,3H2,1-2H3,(H,13,15)(H,17,18)
• InChIKey: ULVODNQCUUSBBB-UHFFFAOYSA-N
• XLogP: -0.25
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.13
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?

The IUPAC name of 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid (CID 66341982) is 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid.

What is the SMILES notation for 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?

The canonical SMILES for 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid is CC(=O)NC(Cn1cnc(C)c(I)c1=O)C(=O)O.

What is the InChIKey of 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?

The InChIKey is ULVODNQCUUSBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3O4/c1-5-8(11)9(16)14(4-12-5)3-7(10(17)18)13-6(2)15/h4,7H,3H2,1-2H3,(H,13,15)(H,17,18).

What are the key properties of 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?

2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 365.13 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 66341982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66341982 — identifiers, structure, computed properties (public domain)

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