3-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C28H41FN2O3S — CID 70176951

About 3-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70176951) has the molecular formula C28H41FN2O3S and a molecular weight of 504.71 g/mol. Its IUPAC name is 3-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70176951
• Molecular Formula: C28H41FN2O3S
• Molecular Weight: 504.71 g/mol
• Exact Mass: 504.28
• IUPAC Name: 3-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: CCCCSCCCN1CC[C@@H](CC[C@@H](F)c2ccnc3ccc(OC)cc23)[C@H](CCC(=O)O)C1
• InChI: InChI=1S/C28H41FN2O3S/c1-3-4-17-35-18-5-15-31-16-13-21(22(20-31)7-11-28(32)33)6-9-26(29)24-12-14-30-27-10-8-23(34-2)19-25(24)27/h8,10,12,14,19,21-22,26H,3-7,9,11,13,15-18,20H2,1-2H3,(H,32,33)/t21-,22-,26-/m1/s1
• InChIKey: VGKCGWSACGRTRH-XLGIIRLISA-N
• XLogP: 6.76
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.71
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
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-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70176951) is 3-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is CCCCSCCCN1CC[C@@H](CC[C@@H](F)c2ccnc3ccc(OC)cc23)[C@H](CCC(=O)O)C1.

What is the InChIKey of 3-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The InChIKey is VGKCGWSACGRTRH-XLGIIRLISA-N. The full InChI is InChI=1S/C28H41FN2O3S/c1-3-4-17-35-18-5-15-31-16-13-21(22(20-31)7-11-28(32)33)6-9-26(29)24-12-14-30-27-10-8-23(34-2)19-25(24)27/h8,10,12,14,19,21-22,26H,3-7,9,11,13,15-18,20H2,1-2H3,(H,32,33)/t21-,22-,26-/m1/s1.

What are the key properties of 3-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

3-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 504.71 g/mol, XLogP of 6.76, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70176951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).