3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

C28H29FN2O3 — CID 121426879

About 3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 121426879) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is 3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
• PubChem CID: 121426879
• Molecular Formula: C28H29FN2O3
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.22
• IUPAC Name: 3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
• SMILES: Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(F)c2)cc1)C1CCCC1
• InChI: InChI=1S/C28H29FN2O3/c1-18-19(13-14-26(32)33)7-4-8-25(18)31-28(34)27(21-5-2-3-6-21)22-11-9-20(10-12-22)23-15-24(29)17-30-16-23/h4,7-12,15-17,21,27H,2-3,5-6,13-14H2,1H3,(H,31,34)(H,32,33)
• InChIKey: BQZCIPSDARTPJF-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 121426879) is 3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The canonical SMILES for 3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(F)c2)cc1)C1CCCC1.

What is the InChIKey of 3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The InChIKey is BQZCIPSDARTPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-18-19(13-14-26(32)33)7-4-8-25(18)31-28(34)27(21-5-2-3-6-21)22-11-9-20(10-12-22)23-15-24(29)17-30-16-23/h4,7-12,15-17,21,27H,2-3,5-6,13-14H2,1H3,(H,31,34)(H,32,33).

What are the key properties of 3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 460.55 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 121426879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).