2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid

C30H28N2O4S — CID 131723785

About 2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid

2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 131723785) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 131723785
• Molecular Formula: C30H28N2O4S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.18
• IUPAC Name: 2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: Cc1ccc(SC(Cc2ccc(OCCNC(=O)c3ccc(-c4ccccn4)cc3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C30H28N2O4S/c1-21-5-15-26(16-6-21)37-28(30(34)35)20-22-7-13-25(14-8-22)36-19-18-32-29(33)24-11-9-23(10-12-24)27-4-2-3-17-31-27/h2-17,28H,18-20H2,1H3,(H,32,33)(H,34,35)
• InChIKey: HVXGRMXQNXEIDS-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
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 2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid (CID 131723785) is 2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid is Cc1ccc(SC(Cc2ccc(OCCNC(=O)c3ccc(-c4ccccn4)cc3)cc2)C(=O)O)cc1.

What is the InChIKey of 2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is HVXGRMXQNXEIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-21-5-15-26(16-6-21)37-28(30(34)35)20-22-7-13-25(14-8-22)36-19-18-32-29(33)24-11-9-23(10-12-24)27-4-2-3-17-31-27/h2-17,28H,18-20H2,1H3,(H,32,33)(H,34,35).

What are the key properties of 2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid?

2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 512.63 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 131723785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).