3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid

C22H24N4O6 — CID 175004678

About 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid

3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid (PubChem CID 175004678) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid
• PubChem CID: 175004678
• Molecular Formula: C22H24N4O6
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.17
• IUPAC Name: 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid
• SMILES: CC1=CC(=O)C(NC(=O)NC(CC(=O)O)c2cccc(-c3c(C)noc3C)c2)C(=O)N1C
• InChI: InChI=1S/C22H24N4O6/c1-11-8-17(27)20(21(30)26(11)4)24-22(31)23-16(10-18(28)29)14-6-5-7-15(9-14)19-12(2)25-32-13(19)3/h5-9,16,20H,10H2,1-4H3,(H,28,29)(H2,23,24,31)
• InChIKey: KHSBANPETVFFPH-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 141.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid?

The IUPAC name of 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid (CID 175004678) is 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid.

What is the SMILES notation for 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid?

The canonical SMILES for 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid is CC1=CC(=O)C(NC(=O)NC(CC(=O)O)c2cccc(-c3c(C)noc3C)c2)C(=O)N1C.

What is the InChIKey of 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid?

The InChIKey is KHSBANPETVFFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-11-8-17(27)20(21(30)26(11)4)24-22(31)23-16(10-18(28)29)14-6-5-7-15(9-14)19-12(2)25-32-13(19)3/h5-9,16,20H,10H2,1-4H3,(H,28,29)(H2,23,24,31).

What are the key properties of 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid?

3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid has a molecular weight of 440.46 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 175004678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).