3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid

C13H17N3O3S — CID 60833768

About 3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid

3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid (PubChem CID 60833768) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid
• PubChem CID: 60833768
• Molecular Formula: C13H17N3O3S
• Molecular Weight: 295.36 g/mol
• Exact Mass: 295.10
• IUPAC Name: 3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid
• SMILES: CC(C)N(CCC(=O)O)Cc1noc(-c2cccs2)n1
• InChI: InChI=1S/C13H17N3O3S/c1-9(2)16(6-5-12(17)18)8-11-14-13(19-15-11)10-4-3-7-20-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
• InChIKey: SKSDPRHBSDGDQH-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.36
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid?

The IUPAC name of 3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid (CID 60833768) is 3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid.

What is the SMILES notation for 3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid?

The canonical SMILES for 3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid is CC(C)N(CCC(=O)O)Cc1noc(-c2cccs2)n1.

What is the InChIKey of 3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid?

The InChIKey is SKSDPRHBSDGDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9(2)16(6-5-12(17)18)8-11-14-13(19-15-11)10-4-3-7-20-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18).

What are the key properties of 3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid?

3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid has a molecular weight of 295.36 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 60833768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).