2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C26H31FN2O4 — CID 160779568

About 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 160779568) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 160779568
• Molecular Formula: C26H31FN2O4
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.23
• IUPAC Name: 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: O=C(NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O)c1cccc(F)c1
• InChI: InChI=1S/C26H31FN2O4/c27-20-6-3-5-19(16-20)25(30)29-24(26(31)32)12-13-33-22-14-17(15-22)8-10-21-11-9-18-4-1-2-7-23(18)28-21/h3,5-6,9,11,16-17,22,24H,1-2,4,7-8,10,12-15H2,(H,29,30)(H,31,32)
• InChIKey: SAJXILPVIHHPQD-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The IUPAC name of 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 160779568) is 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

What is the SMILES notation for 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The canonical SMILES for 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is O=C(NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O)c1cccc(F)c1.

What is the InChIKey of 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The InChIKey is SAJXILPVIHHPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4/c27-20-6-3-5-19(16-20)25(30)29-24(26(31)32)12-13-33-22-14-17(15-22)8-10-21-11-9-18-4-1-2-7-23(18)28-21/h3,5-6,9,11,16-17,22,24H,1-2,4,7-8,10,12-15H2,(H,29,30)(H,31,32).

What are the key properties of 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 454.54 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 160779568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).