3-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C28H40N2O4S — CID 142654667

About 3-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 142654667) has the molecular formula C28H40N2O4S and a molecular weight of 500.71 g/mol. Its IUPAC name is 3-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 142654667
• Molecular Formula: C28H40N2O4S
• Molecular Weight: 500.71 g/mol
• Exact Mass: 500.27
• IUPAC Name: 3-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(C(O)CCC3CCN(CCCSC4CCC4)C[C@@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C28H40N2O4S/c1-34-22-8-9-26-25(18-22)24(12-14-29-26)27(31)10-6-20-13-16-30(19-21(20)7-11-28(32)33)15-3-17-35-23-4-2-5-23/h8-9,12,14,18,20-21,23,27,31H,2-7,10-11,13,15-17,19H2,1H3,(H,32,33)/t20?,21-,27?/m0/s1
• InChIKey: QLIXNAQWOZNQRH-NOSKCJGJSA-N
• XLogP: 5.54
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.71
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 142654667) is 3-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(C(O)CCC3CCN(CCCSC4CCC4)C[C@@H]3CCC(=O)O)c2c1.

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

The InChIKey is QLIXNAQWOZNQRH-NOSKCJGJSA-N. The full InChI is InChI=1S/C28H40N2O4S/c1-34-22-8-9-26-25(18-22)24(12-14-29-26)27(31)10-6-20-13-16-30(19-21(20)7-11-28(32)33)15-3-17-35-23-4-2-5-23/h8-9,12,14,18,20-21,23,27,31H,2-7,10-11,13,15-17,19H2,1H3,(H,32,33)/t20?,21-,27?/m0/s1.

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

3-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 500.71 g/mol, XLogP of 5.54, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 142654667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).