(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[5-fluoro-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid

C25H26FN3O5 — CID 175002589

About (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[5-fluoro-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid

(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[5-fluoro-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid (PubChem CID 175002589) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[5-fluoro-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[5-fluoro-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid
• PubChem CID: 175002589
• Molecular Formula: C25H26FN3O5
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.19
• IUPAC Name: (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[5-fluoro-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid
• SMILES: CC1=CC(=O)C(NC(=O)N[C@@H](CC(=O)O)c2cc(F)cc(-c3ccccc3C)c2C)C(=O)N1C
• InChI: InChI=1S/C25H26FN3O5/c1-13-7-5-6-8-17(13)18-10-16(26)11-19(15(18)3)20(12-22(31)32)27-25(34)28-23-21(30)9-14(2)29(4)24(23)33/h5-11,20,23H,12H2,1-4H3,(H,31,32)(H2,27,28,34)/t20-,23?/m0/s1
• InChIKey: NPQZUGINRSHEGN-AJZOCDQUSA-N
• XLogP: 3.24
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	3.24
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 (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[5-fluoro-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid?

The IUPAC name of (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[5-fluoro-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid (CID 175002589) is (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[5-fluoro-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid.

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

The canonical SMILES for (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[5-fluoro-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid is CC1=CC(=O)C(NC(=O)N[C@@H](CC(=O)O)c2cc(F)cc(-c3ccccc3C)c2C)C(=O)N1C.

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

The InChIKey is NPQZUGINRSHEGN-AJZOCDQUSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-13-7-5-6-8-17(13)18-10-16(26)11-19(15(18)3)20(12-22(31)32)27-25(34)28-23-21(30)9-14(2)29(4)24(23)33/h5-11,20,23H,12H2,1-4H3,(H,31,32)(H2,27,28,34)/t20-,23?/m0/s1.

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

(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[5-fluoro-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid has a molecular weight of 467.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[5-fluoro-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 175002589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).