2-methyl-2-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

C25H32F3N3O4S2 — CID 24987839

About 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

2-methyl-2-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid (PubChem CID 24987839) has the molecular formula C25H32F3N3O4S2 and a molecular weight of 559.68 g/mol. Its IUPAC name is 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
• PubChem CID: 24987839
• Molecular Formula: C25H32F3N3O4S2
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.18
• IUPAC Name: 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
• SMILES: CC1CCC(N(CCOCc2ccccc2C(F)(F)F)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)CC1
• InChI: InChI=1S/C25H32F3N3O4S2/c1-16-8-10-18(11-9-16)31(12-13-35-15-17-6-4-5-7-19(17)25(26,27)28)23(34)30-22-29-14-20(36-22)37-24(2,3)21(32)33/h4-7,14,16,18H,8-13,15H2,1-3H3,(H,32,33)(H,29,30,34)
• InChIKey: SDKLWSGWTJHXNQ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?

The IUPAC name of 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid (CID 24987839) is 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?

The canonical SMILES for 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid is CC1CCC(N(CCOCc2ccccc2C(F)(F)F)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)CC1.

What is the InChIKey of 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?

The InChIKey is SDKLWSGWTJHXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O4S2/c1-16-8-10-18(11-9-16)31(12-13-35-15-17-6-4-5-7-19(17)25(26,27)28)23(34)30-22-29-14-20(36-22)37-24(2,3)21(32)33/h4-7,14,16,18H,8-13,15H2,1-3H3,(H,32,33)(H,29,30,34).

What are the key properties of 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?

2-methyl-2-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid has a molecular weight of 559.68 g/mol, XLogP of 6.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[2-[[(4-methylcyclohexyl)-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 24987839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).