11-[(2R,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoic acid

C25H37NO4S — CID 68502864

About 11-[(2R,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoic acid

11-[(2R,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoic acid (PubChem CID 68502864) has the molecular formula C25H37NO4S and a molecular weight of 447.64 g/mol. Its IUPAC name is 11-[(2R,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoic acid.

Molecular Properties

• Compound Name: 11-[(2R,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoic acid
• PubChem CID: 68502864
• Molecular Formula: C25H37NO4S
• Molecular Weight: 447.64 g/mol
• Exact Mass: 447.24
• IUPAC Name: 11-[(2R,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoic acid
• SMILES: CC(C)(C)OC(=O)N1[C@H](C=CCCCCCCCCC(=O)O)CS[C@@H]1c1ccccc1
• InChI: InChI=1S/C25H37NO4S/c1-25(2,3)30-24(29)26-21(19-31-23(26)20-15-11-10-12-16-20)17-13-8-6-4-5-7-9-14-18-22(27)28/h10-13,15-17,21,23H,4-9,14,18-19H2,1-3H3,(H,27,28)/t21-,23-/m1/s1
• InChIKey: GGJLTPDGVQQMND-FYYLOGMGSA-N
• XLogP: 6.80
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.64
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[(2R,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoic acid?

The IUPAC name of 11-[(2R,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoic acid (CID 68502864) is 11-[(2R,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoic acid.

What is the SMILES notation for 11-[(2R,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoic acid?

The canonical SMILES for 11-[(2R,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoic acid is CC(C)(C)OC(=O)N1[C@H](C=CCCCCCCCCC(=O)O)CS[C@@H]1c1ccccc1.

What is the InChIKey of 11-[(2R,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoic acid?

The InChIKey is GGJLTPDGVQQMND-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H37NO4S/c1-25(2,3)30-24(29)26-21(19-31-23(26)20-15-11-10-12-16-20)17-13-8-6-4-5-7-9-14-18-22(27)28/h10-13,15-17,21,23H,4-9,14,18-19H2,1-3H3,(H,27,28)/t21-,23-/m1/s1.

What are the key properties of 11-[(2R,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoic acid?

11-[(2R,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoic acid has a molecular weight of 447.64 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(2R,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoic acid is sourced from PubChem (CID 68502864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).