(2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid

C27H24F3N3O3 — CID 121306602

About (2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid

(2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid (PubChem CID 121306602) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is (2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid
• PubChem CID: 121306602
• Molecular Formula: C27H24F3N3O3
• Molecular Weight: 495.50 g/mol
• Exact Mass: 495.18
• IUPAC Name: (2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid
• SMILES: Cc1ccccc1-c1ccc(-c2nc(-c3ccc(C(C)N[C@@H](C)C(=O)O)cc3)no2)cc1C(F)(F)F
• InChI: InChI=1S/C27H24F3N3O3/c1-15-6-4-5-7-21(15)22-13-12-20(14-23(22)27(28,29)30)25-32-24(33-36-25)19-10-8-18(9-11-19)16(2)31-17(3)26(34)35/h4-14,16-17,31H,1-3H3,(H,34,35)/t16?,17-/m0/s1
• InChIKey: KQRJZUQGFXNPIF-DJNXLDHESA-N
• XLogP: 6.52
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.50
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid?

The IUPAC name of (2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid (CID 121306602) is (2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid.

What is the SMILES notation for (2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid?

The canonical SMILES for (2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid is Cc1ccccc1-c1ccc(-c2nc(-c3ccc(C(C)N[C@@H](C)C(=O)O)cc3)no2)cc1C(F)(F)F.

What is the InChIKey of (2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid?

The InChIKey is KQRJZUQGFXNPIF-DJNXLDHESA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-15-6-4-5-7-21(15)22-13-12-20(14-23(22)27(28,29)30)25-32-24(33-36-25)19-10-8-18(9-11-19)16(2)31-17(3)26(34)35/h4-14,16-17,31H,1-3H3,(H,34,35)/t16?,17-/m0/s1.

What are the key properties of (2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid?

(2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid has a molecular weight of 495.50 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid is sourced from PubChem (CID 121306602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).