3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]phenyl]propanoic acid

C28H31F3N2O6 — CID 69233367

About 3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]phenyl]propanoic acid

3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]phenyl]propanoic acid (PubChem CID 69233367) has the molecular formula C28H31F3N2O6 and a molecular weight of 548.56 g/mol. Its IUPAC name is 3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]phenyl]propanoic acid
• PubChem CID: 69233367
• Molecular Formula: C28H31F3N2O6
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.21
• IUPAC Name: 3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]phenyl]propanoic acid
• SMILES: Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNCC(=O)OC(C)C)c1
• InChI: InChI=1S/C28H31F3N2O6/c1-17(2)38-26(36)16-32-15-21-14-23(10-6-19(21)7-11-25(34)35)37-13-12-24-18(3)39-27(33-24)20-4-8-22(9-5-20)28(29,30)31/h4-6,8-10,14,17,32H,7,11-13,15-16H2,1-3H3,(H,34,35)
• InChIKey: AYBKCODXEQRNOQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]phenyl]propanoic acid (CID 69233367) is 3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]phenyl]propanoic acid is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNCC(=O)OC(C)C)c1.

What is the InChIKey of 3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]phenyl]propanoic acid?

The InChIKey is AYBKCODXEQRNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O6/c1-17(2)38-26(36)16-32-15-21-14-23(10-6-19(21)7-11-25(34)35)37-13-12-24-18(3)39-27(33-24)20-4-8-22(9-5-20)28(29,30)31/h4-6,8-10,14,17,32H,7,11-13,15-16H2,1-3H3,(H,34,35).

What are the key properties of 3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]phenyl]propanoic acid?

3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 548.56 g/mol, XLogP of 5.35, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 69233367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).