2-[[5-(3-fluoro-4-phenylphenyl)-2-methyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C25H26FN3O4 — CID 158750431

About 2-[[5-(3-fluoro-4-phenylphenyl)-2-methyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[5-(3-fluoro-4-phenylphenyl)-2-methyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 158750431) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[[5-(3-fluoro-4-phenylphenyl)-2-methyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(3-fluoro-4-phenylphenyl)-2-methyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 158750431
• Molecular Formula: C25H26FN3O4
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.19
• IUPAC Name: 2-[[5-(3-fluoro-4-phenylphenyl)-2-methyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(CC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C25H26FN3O4/c1-15(24(31)29-22(25(32)33)12-19-13-27-14-28-19)10-23(30)16(2)18-8-9-20(21(26)11-18)17-6-4-3-5-7-17/h3-9,11,13-16,22H,10,12H2,1-2H3,(H,27,28)(H,29,31)(H,32,33)
• InChIKey: INKGPQMNUVJYQV-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 112.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-fluoro-4-phenylphenyl)-2-methyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[5-(3-fluoro-4-phenylphenyl)-2-methyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 158750431) is 2-[[5-(3-fluoro-4-phenylphenyl)-2-methyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[5-(3-fluoro-4-phenylphenyl)-2-methyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[5-(3-fluoro-4-phenylphenyl)-2-methyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(CC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[5-(3-fluoro-4-phenylphenyl)-2-methyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is INKGPQMNUVJYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-15(24(31)29-22(25(32)33)12-19-13-27-14-28-19)10-23(30)16(2)18-8-9-20(21(26)11-18)17-6-4-3-5-7-17/h3-9,11,13-16,22H,10,12H2,1-2H3,(H,27,28)(H,29,31)(H,32,33).

What are the key properties of 2-[[5-(3-fluoro-4-phenylphenyl)-2-methyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[5-(3-fluoro-4-phenylphenyl)-2-methyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 451.50 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-fluoro-4-phenylphenyl)-2-methyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 158750431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).