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

C30H38N2O5S — CID 70174654

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

3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid (PubChem CID 70174654) has the molecular formula C30H38N2O5S and a molecular weight of 538.71 g/mol. Its IUPAC name is 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70174654
• Molecular Formula: C30H38N2O5S
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.25
• IUPAC Name: 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@H](O)CCC3CCN(CCSc4ccccc4OC)C[C@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C30H38N2O5S/c1-36-23-9-10-26-25(19-23)24(13-15-31-26)27(33)11-7-21-14-16-32(20-22(21)8-12-30(34)35)17-18-38-29-6-4-3-5-28(29)37-2/h3-6,9-10,13,15,19,21-22,27,33H,7-8,11-12,14,16-18,20H2,1-2H3,(H,34,35)/t21?,22-,27-/m1/s1
• InChIKey: GUXJNNWAIWPFER-WUYOWBIRSA-N
• XLogP: 5.66
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid (CID 70174654) is 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@H](O)CCC3CCN(CCSc4ccccc4OC)C[C@H]3CCC(=O)O)c2c1.

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

The InChIKey is GUXJNNWAIWPFER-WUYOWBIRSA-N. The full InChI is InChI=1S/C30H38N2O5S/c1-36-23-9-10-26-25(19-23)24(13-15-31-26)27(33)11-7-21-14-16-32(20-22(21)8-12-30(34)35)17-18-38-29-6-4-3-5-28(29)37-2/h3-6,9-10,13,15,19,21-22,27,33H,7-8,11-12,14,16-18,20H2,1-2H3,(H,34,35)/t21?,22-,27-/m1/s1.

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

3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid has a molecular weight of 538.71 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70174654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).