3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C26H34FNO6S — CID 70198385

About 3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 70198385) has the molecular formula C26H34FNO6S and a molecular weight of 507.62 g/mol. Its IUPAC name is 3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• PubChem CID: 70198385
• Molecular Formula: C26H34FNO6S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.21
• IUPAC Name: 3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• SMILES: Cc1ccc(CSCCC(NC(=O)OC(C)(C)C)C(=O)O)cc1.O=C(O)CCc1ccc(F)cc1
• InChI: InChI=1S/C17H25NO4S.C9H9FO2/c1-12-5-7-13(8-6-12)11-23-10-9-14(15(19)20)18-16(21)22-17(2,3)4;10-8-4-1-7(2-5-8)3-6-9(11)12/h5-8,14H,9-11H2,1-4H3,(H,18,21)(H,19,20);1-2,4-5H,3,6H2,(H,11,12)
• InChIKey: YZIQYSRIAKHWRU-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The IUPAC name of 3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 70198385) is 3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

What is the SMILES notation for 3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The canonical SMILES for 3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is Cc1ccc(CSCCC(NC(=O)OC(C)(C)C)C(=O)O)cc1.O=C(O)CCc1ccc(F)cc1.

What is the InChIKey of 3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The InChIKey is YZIQYSRIAKHWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S.C9H9FO2/c1-12-5-7-13(8-6-12)11-23-10-9-14(15(19)20)18-16(21)22-17(2,3)4;10-8-4-1-7(2-5-8)3-6-9(11)12/h5-8,14H,9-11H2,1-4H3,(H,18,21)(H,19,20);1-2,4-5H,3,6H2,(H,11,12).

What are the key properties of 3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 507.62 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 70198385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).