3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H35ClN2O5S — CID 22233085

About 3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233085) has the molecular formula C26H35ClN2O5S and a molecular weight of 523.10 g/mol. Its IUPAC name is 3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233085
• Molecular Formula: C26H35ClN2O5S
• Molecular Weight: 523.10 g/mol
• Exact Mass: 522.20
• IUPAC Name: 3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C26H35ClN2O5S/c1-3-5-17-35-18-15-29(26(32)28-23-9-7-6-8-22(23)27)14-16-34-21-12-10-20(11-13-21)19-24(25(30)31)33-4-2/h6-13,24H,3-5,14-19H2,1-2H3,(H,28,32)(H,30,31)
• InChIKey: ZEUOFIKMNFXVTG-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.10
LogP ≤ 5	5.82
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 3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233085) is 3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccccc1Cl.

What is the InChIKey of 3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is ZEUOFIKMNFXVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O5S/c1-3-5-17-35-18-15-29(26(32)28-23-9-7-6-8-22(23)27)14-16-34-21-12-10-20(11-13-21)19-24(25(30)31)33-4-2/h6-13,24H,3-5,14-19H2,1-2H3,(H,28,32)(H,30,31).

What are the key properties of 3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 523.10 g/mol, XLogP of 5.82, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-butylsulfanylethyl-[(2-chlorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).