(3S)-3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid

C21H20FN3O4 — CID 71240342

About (3S)-3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid (PubChem CID 71240342) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is (3S)-3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid
• PubChem CID: 71240342
• Molecular Formula: C21H20FN3O4
• Molecular Weight: 397.41 g/mol
• Exact Mass: 397.14
• IUPAC Name: (3S)-3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid
• SMILES: Cc1ccccc1[C@H](CC(=O)O)NC(=O)CCc1nc(-c2ccccc2F)no1
• InChI: InChI=1S/C21H20FN3O4/c1-13-6-2-3-7-14(13)17(12-20(27)28)23-18(26)10-11-19-24-21(25-29-19)15-8-4-5-9-16(15)22/h2-9,17H,10-12H2,1H3,(H,23,26)(H,27,28)/t17-/m0/s1
• InChIKey: PMFWZWAFRXJLNB-KRWDZBQOSA-N
• XLogP: 3.45
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.41
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid (CID 71240342) is (3S)-3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid.

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

The canonical SMILES for (3S)-3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)CCc1nc(-c2ccccc2F)no1.

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

The InChIKey is PMFWZWAFRXJLNB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-13-6-2-3-7-14(13)17(12-20(27)28)23-18(26)10-11-19-24-21(25-29-19)15-8-4-5-9-16(15)22/h2-9,17H,10-12H2,1H3,(H,23,26)(H,27,28)/t17-/m0/s1.

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

(3S)-3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 397.41 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 71240342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).