methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate

C22H31N3O4 — CID 55820741

About methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate

methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate (PubChem CID 55820741) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate
• PubChem CID: 55820741
• Molecular Formula: C22H31N3O4
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.23
• IUPAC Name: methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate
• SMILES: COC(=O)CCN(CC(C)C)C(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1
• InChI: InChI=1S/C22H31N3O4/c1-15(2)14-25(13-12-21(27)28-5)20(26)11-10-19-23-22(24-29-19)18-8-6-17(7-9-18)16(3)4/h6-9,15-16H,10-14H2,1-5H3
• InChIKey: IJTFSAISZQYQHO-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 85.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate?

The IUPAC name of methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate (CID 55820741) is methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate.

What is the SMILES notation for methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate?

The canonical SMILES for methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1.

What is the InChIKey of methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate?

The InChIKey is IJTFSAISZQYQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-15(2)14-25(13-12-21(27)28-5)20(26)11-10-19-23-22(24-29-19)18-8-6-17(7-9-18)16(3)4/h6-9,15-16H,10-14H2,1-5H3.

What are the key properties of methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate?

methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate has a molecular weight of 401.51 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate is sourced from PubChem (CID 55820741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).