3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid

C23H22FN3O5 — CID 175002166

About 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid

3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid (PubChem CID 175002166) has the molecular formula C23H22FN3O5 and a molecular weight of 439.44 g/mol. Its IUPAC name is 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid
• PubChem CID: 175002166
• Molecular Formula: C23H22FN3O5
• Molecular Weight: 439.44 g/mol
• Exact Mass: 439.15
• IUPAC Name: 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid
• SMILES: CC1=CN(C)C(=O)C(NC(=O)NC(CC(=O)O)c2cccc(-c3cccc(F)c3)c2)C1=O
• InChI: InChI=1S/C23H22FN3O5/c1-13-12-27(2)22(31)20(21(13)30)26-23(32)25-18(11-19(28)29)16-7-3-5-14(9-16)15-6-4-8-17(24)10-15/h3-10,12,18,20H,11H2,1-2H3,(H,28,29)(H2,25,26,32)
• InChIKey: IKZPGVHOVRLKII-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.44
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid?

The IUPAC name of 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid (CID 175002166) is 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid.

What is the SMILES notation for 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid?

The canonical SMILES for 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid is CC1=CN(C)C(=O)C(NC(=O)NC(CC(=O)O)c2cccc(-c3cccc(F)c3)c2)C1=O.

What is the InChIKey of 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid?

The InChIKey is IKZPGVHOVRLKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5/c1-13-12-27(2)22(31)20(21(13)30)26-23(32)25-18(11-19(28)29)16-7-3-5-14(9-16)15-6-4-8-17(24)10-15/h3-10,12,18,20H,11H2,1-2H3,(H,28,29)(H2,25,26,32).

What are the key properties of 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid?

3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid has a molecular weight of 439.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid is sourced from PubChem (CID 175002166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).