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

C30H27F3N2O5 — CID 11570295

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

(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid (PubChem CID 11570295) has the molecular formula C30H27F3N2O5 and a molecular weight of 552.55 g/mol. Its IUPAC name is (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
• PubChem CID: 11570295
• Molecular Formula: C30H27F3N2O5
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.19
• IUPAC Name: (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](NC(=O)Cc2cccc(C(F)(F)F)c2)C(=O)O)cc1
• InChI: InChI=1S/C30H27F3N2O5/c1-19-25(35-28(40-19)22-7-3-2-4-8-22)14-15-39-24-12-10-20(11-13-24)17-26(29(37)38)34-27(36)18-21-6-5-9-23(16-21)30(31,32)33/h2-13,16,26H,14-15,17-18H2,1H3,(H,34,36)(H,37,38)/t26-/m0/s1
• InChIKey: OEISCPVXQUIXNY-SANMLTNESA-N
• XLogP: 5.64
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid (CID 11570295) is (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](NC(=O)Cc2cccc(C(F)(F)F)c2)C(=O)O)cc1.

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

The InChIKey is OEISCPVXQUIXNY-SANMLTNESA-N. The full InChI is InChI=1S/C30H27F3N2O5/c1-19-25(35-28(40-19)22-7-3-2-4-8-22)14-15-39-24-12-10-20(11-13-24)17-26(29(37)38)34-27(36)18-21-6-5-9-23(16-21)30(31,32)33/h2-13,16,26H,14-15,17-18H2,1H3,(H,34,36)(H,37,38)/t26-/m0/s1.

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

(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid has a molecular weight of 552.55 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 11570295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).