(2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid

C34H30FN3O5 — CID 58032299

About (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid

(2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid (PubChem CID 58032299) has the molecular formula C34H30FN3O5 and a molecular weight of 579.63 g/mol. Its IUPAC name is (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid
• PubChem CID: 58032299
• Molecular Formula: C34H30FN3O5
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.22
• IUPAC Name: (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid
• SMILES: Cc1ccc(-c2nc(-c3ccc(C[C@@H](NC(=O)c4cccc(-c5ccc(OC(C)C)cc5)c4)C(=O)O)cc3F)no2)cc1
• InChI: InChI=1S/C34H30FN3O5/c1-20(2)42-27-14-12-23(13-15-27)25-5-4-6-26(19-25)32(39)36-30(34(40)41)18-22-9-16-28(29(35)17-22)31-37-33(43-38-31)24-10-7-21(3)8-11-24/h4-17,19-20,30H,18H2,1-3H3,(H,36,39)(H,40,41)/t30-/m1/s1
• InChIKey: NIHUOOXROYLIEG-SSEXGKCCSA-N
• XLogP: 6.73
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid?

The IUPAC name of (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid (CID 58032299) is (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid is Cc1ccc(-c2nc(-c3ccc(C[C@@H](NC(=O)c4cccc(-c5ccc(OC(C)C)cc5)c4)C(=O)O)cc3F)no2)cc1.

What is the InChIKey of (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid?

The InChIKey is NIHUOOXROYLIEG-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H30FN3O5/c1-20(2)42-27-14-12-23(13-15-27)25-5-4-6-26(19-25)32(39)36-30(34(40)41)18-22-9-16-28(29(35)17-22)31-37-33(43-38-31)24-10-7-21(3)8-11-24/h4-17,19-20,30H,18H2,1-3H3,(H,36,39)(H,40,41)/t30-/m1/s1.

What are the key properties of (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid?

(2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid has a molecular weight of 579.63 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 58032299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).