3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid

C₂₇H₂₉FN₄O₄ — CID 18518084

About 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid

3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid (PubChem CID 18518084) has the molecular formula C₂₇H₂₉FN₄O₄ and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid
• PubChem CID: 18518084
• Molecular Formula: C₂₇H₂₉FN₄O₄
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.22
• IUPAC Name: 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2F)cc1
• InChI: InChI=1S/C27H29FN4O4/c28-22-8-2-1-7-21(22)19-11-13-20(14-12-19)23(17-27(35)36)32-26(34)18-31-25(33)10-4-6-16-30-24-9-3-5-15-29-24/h1-3,5,7-9,11-15,23H,4,6,10,16-18H2,(H,29,30)(H,31,33)(H,32,34)(H,35,36)
• InChIKey: IAEJXDDAIBKPFN-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 120.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid?

The IUPAC name of 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid (CID 18518084) is 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2F)cc1.

What is the InChIKey of 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid?

The InChIKey is IAEJXDDAIBKPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c28-22-8-2-1-7-21(22)19-11-13-20(14-12-19)23(17-27(35)36)32-26(34)18-31-25(33)10-4-6-16-30-24-9-3-5-15-29-24/h1-3,5,7-9,11-15,23H,4,6,10,16-18H2,(H,29,30)(H,31,33)(H,32,34)(H,35,36).

What are the key properties of 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid?

3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid has a molecular weight of 492.55 g/mol, XLogP of 3.92, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18518084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18518084 — identifiers, structure, computed properties (public domain)

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