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

C29H34F2N2O4S — CID 70175608

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

3-[1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70175608) has the molecular formula C29H34F2N2O4S and a molecular weight of 544.66 g/mol. Its IUPAC name is 3-[1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70175608
• Molecular Formula: C29H34F2N2O4S
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.22
• IUPAC Name: 3-[1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CCSc4cccc(F)c4F)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C29H34F2N2O4S/c1-37-21-7-8-25-23(17-21)22(11-13-32-25)26(34)9-5-19-12-14-33(18-20(19)6-10-28(35)36)15-16-38-27-4-2-3-24(30)29(27)31/h2-4,7-8,11,13,17,19-20,26,34H,5-6,9-10,12,14-16,18H2,1H3,(H,35,36)/t19?,20?,26-/m0/s1
• InChIKey: BSPDFNXTHYEJNT-SALGDXJJSA-N
• XLogP: 5.93
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70175608) is 3-[1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCSc4cccc(F)c4F)CC3CCC(=O)O)c2c1.

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

The InChIKey is BSPDFNXTHYEJNT-SALGDXJJSA-N. The full InChI is InChI=1S/C29H34F2N2O4S/c1-37-21-7-8-25-23(17-21)22(11-13-32-25)26(34)9-5-19-12-14-33(18-20(19)6-10-28(35)36)15-16-38-27-4-2-3-24(30)29(27)31/h2-4,7-8,11,13,17,19-20,26,34H,5-6,9-10,12,14-16,18H2,1H3,(H,35,36)/t19?,20?,26-/m0/s1.

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

3-[1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 544.66 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).