3-[(3S,4R)-1-[2-(2-chlorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C29H35ClN2O4S — CID 70172784

About 3-[(3S,4R)-1-[2-(2-chlorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[(3S,4R)-1-[2-(2-chlorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70172784) has the molecular formula C29H35ClN2O4S and a molecular weight of 543.13 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[2-(2-chlorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-1-[2-(2-chlorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70172784
• Molecular Formula: C29H35ClN2O4S
• Molecular Weight: 543.13 g/mol
• Exact Mass: 542.20
• IUPAC Name: 3-[(3S,4R)-1-[2-(2-chlorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@H](O)CCC3CCN(CCSc4ccccc4Cl)C[C@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C29H35ClN2O4S/c1-36-22-8-9-26-24(18-22)23(12-14-31-26)27(33)10-6-20-13-15-32(19-21(20)7-11-29(34)35)16-17-37-28-5-3-2-4-25(28)30/h2-5,8-9,12,14,18,20-21,27,33H,6-7,10-11,13,15-17,19H2,1H3,(H,34,35)/t20?,21-,27-/m1/s1
• InChIKey: LXWPVTCQWCOVLG-HUXCXIQZSA-N
• XLogP: 6.31
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.13
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[2-(2-chlorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-1-[2-(2-chlorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70172784) is 3-[(3S,4R)-1-[2-(2-chlorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,4R)-1-[2-(2-chlorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,4R)-1-[2-(2-chlorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@H](O)CCC3CCN(CCSc4ccccc4Cl)C[C@H]3CCC(=O)O)c2c1.

What is the InChIKey of 3-[(3S,4R)-1-[2-(2-chlorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The InChIKey is LXWPVTCQWCOVLG-HUXCXIQZSA-N. The full InChI is InChI=1S/C29H35ClN2O4S/c1-36-22-8-9-26-24(18-22)23(12-14-31-26)27(33)10-6-20-13-15-32(19-21(20)7-11-29(34)35)16-17-37-28-5-3-2-4-25(28)30/h2-5,8-9,12,14,18,20-21,27,33H,6-7,10-11,13,15-17,19H2,1H3,(H,34,35)/t20?,21-,27-/m1/s1.

What are the key properties of 3-[(3S,4R)-1-[2-(2-chlorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

3-[(3S,4R)-1-[2-(2-chlorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 543.13 g/mol, XLogP of 6.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-1-[2-(2-chlorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70172784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).