3-[[4-[5-[5-methyl-4-(2-methylbutylsulfanylmethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride

C23H30ClN3O4S — CID 160916443

About 3-[[4-[5-[5-methyl-4-(2-methylbutylsulfanylmethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride

3-[[4-[5-[5-methyl-4-(2-methylbutylsulfanylmethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride (PubChem CID 160916443) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is 3-[[4-[5-[5-methyl-4-(2-methylbutylsulfanylmethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-[5-[5-methyl-4-(2-methylbutylsulfanylmethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride
• PubChem CID: 160916443
• Molecular Formula: C23H30ClN3O4S
• Molecular Weight: 480.03 g/mol
• Exact Mass: 479.16
• IUPAC Name: 3-[[4-[5-[5-methyl-4-(2-methylbutylsulfanylmethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride
• SMILES: CCC(C)CSCc1cc(-c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)oc1C.Cl
• InChI: InChI=1S/C23H29N3O4S.ClH/c1-4-15(2)13-31-14-19-11-20(29-16(19)3)23-25-22(26-30-23)18-7-5-17(6-8-18)12-24-10-9-21(27)28;/h5-8,11,15,24H,4,9-10,12-14H2,1-3H3,(H,27,28);1H
• InChIKey: DPFJLGUNJOYSMQ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.03
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[5-methyl-4-(2-methylbutylsulfanylmethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride?

The IUPAC name of 3-[[4-[5-[5-methyl-4-(2-methylbutylsulfanylmethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride (CID 160916443) is 3-[[4-[5-[5-methyl-4-(2-methylbutylsulfanylmethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[[4-[5-[5-methyl-4-(2-methylbutylsulfanylmethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride?

The canonical SMILES for 3-[[4-[5-[5-methyl-4-(2-methylbutylsulfanylmethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride is CCC(C)CSCc1cc(-c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)oc1C.Cl.

What is the InChIKey of 3-[[4-[5-[5-methyl-4-(2-methylbutylsulfanylmethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride?

The InChIKey is DPFJLGUNJOYSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S.ClH/c1-4-15(2)13-31-14-19-11-20(29-16(19)3)23-25-22(26-30-23)18-7-5-17(6-8-18)12-24-10-9-21(27)28;/h5-8,11,15,24H,4,9-10,12-14H2,1-3H3,(H,27,28);1H.

What are the key properties of 3-[[4-[5-[5-methyl-4-(2-methylbutylsulfanylmethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride?

3-[[4-[5-[5-methyl-4-(2-methylbutylsulfanylmethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride has a molecular weight of 480.03 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-[5-methyl-4-(2-methylbutylsulfanylmethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 160916443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).