3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid

C30H28F3N3O4S — CID 67489219

About 3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 67489219) has the molecular formula C30H28F3N3O4S and a molecular weight of 583.63 g/mol. Its IUPAC name is 3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 67489219
• Molecular Formula: C30H28F3N3O4S
• Molecular Weight: 583.63 g/mol
• Exact Mass: 583.18
• IUPAC Name: 3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
• SMILES: CCOc1ccc(CN(c2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1C
• InChI: InChI=1S/C30H28F3N3O4S/c1-3-40-26-13-4-20(16-19(26)2)17-36(24-11-7-22(8-12-24)28(39)34-15-14-27(37)38)29-35-25(18-41-29)21-5-9-23(10-6-21)30(31,32)33/h4-13,16,18H,3,14-15,17H2,1-2H3,(H,34,39)(H,37,38)
• InChIKey: OWCYLBXLEHSCPV-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.63
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid (CID 67489219) is 3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid is CCOc1ccc(CN(c2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1C.

What is the InChIKey of 3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid?

The InChIKey is OWCYLBXLEHSCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O4S/c1-3-40-26-13-4-20(16-19(26)2)17-36(24-11-7-22(8-12-24)28(39)34-15-14-27(37)38)29-35-25(18-41-29)21-5-9-23(10-6-21)30(31,32)33/h4-13,16,18H,3,14-15,17H2,1-2H3,(H,34,39)(H,37,38).

What are the key properties of 3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid?

3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 583.63 g/mol, XLogP of 7.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67489219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).