3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(2-piperidin-1-ylethoxycarbonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

C28H33Cl2N3O6S — CID 20614667

About 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(2-piperidin-1-ylethoxycarbonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(2-piperidin-1-ylethoxycarbonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (PubChem CID 20614667) has the molecular formula C28H33Cl2N3O6S and a molecular weight of 610.56 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(2-piperidin-1-ylethoxycarbonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(2-piperidin-1-ylethoxycarbonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 20614667
• Molecular Formula: C28H33Cl2N3O6S
• Molecular Weight: 610.56 g/mol
• Exact Mass: 609.15
• IUPAC Name: 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(2-piperidin-1-ylethoxycarbonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
• SMILES: O=C(O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)C1CSCN1C(=O)OCCN1CCCCC1
• InChI: InChI=1S/C28H33Cl2N3O6S/c29-22-5-4-6-23(30)21(22)16-39-20-9-7-19(8-10-20)15-24(27(35)36)31-26(34)25-17-40-18-33(25)28(37)38-14-13-32-11-2-1-3-12-32/h4-10,24-25H,1-3,11-18H2,(H,31,34)(H,35,36)
• InChIKey: PLUUSQZRBZCXQX-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.56
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(2-piperidin-1-ylethoxycarbonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(2-piperidin-1-ylethoxycarbonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (CID 20614667) is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(2-piperidin-1-ylethoxycarbonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(2-piperidin-1-ylethoxycarbonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(2-piperidin-1-ylethoxycarbonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is O=C(O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)C1CSCN1C(=O)OCCN1CCCCC1.

What is the InChIKey of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(2-piperidin-1-ylethoxycarbonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The InChIKey is PLUUSQZRBZCXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N3O6S/c29-22-5-4-6-23(30)21(22)16-39-20-9-7-19(8-10-20)15-24(27(35)36)31-26(34)25-17-40-18-33(25)28(37)38-14-13-32-11-2-1-3-12-32/h4-10,24-25H,1-3,11-18H2,(H,31,34)(H,35,36).

What are the key properties of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(2-piperidin-1-ylethoxycarbonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(2-piperidin-1-ylethoxycarbonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid has a molecular weight of 610.56 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(2-piperidin-1-ylethoxycarbonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20614667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).