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

C28H40N2O5S — CID 22233712

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

3-[4-[2-[2-butylsulfanylethyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233712) has the molecular formula C28H40N2O5S and a molecular weight of 516.70 g/mol. Its IUPAC name is 3-[4-[2-[2-butylsulfanylethyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-butylsulfanylethyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233712
• Molecular Formula: C28H40N2O5S
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.27
• IUPAC Name: 3-[4-[2-[2-butylsulfanylethyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C28H40N2O5S/c1-3-5-20-36-21-18-30(28(33)29-16-15-23-9-7-6-8-10-23)17-19-35-25-13-11-24(12-14-25)22-26(27(31)32)34-4-2/h6-14,26H,3-5,15-22H2,1-2H3,(H,29,33)(H,31,32)
• InChIKey: AGBOFBCEDZAQAZ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.70
LogP ≤ 5	4.89
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-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-butylsulfanylethyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233712) is 3-[4-[2-[2-butylsulfanylethyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[2-butylsulfanylethyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)NCCc1ccccc1.

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

The InChIKey is AGBOFBCEDZAQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5S/c1-3-5-20-36-21-18-30(28(33)29-16-15-23-9-7-6-8-10-23)17-19-35-25-13-11-24(12-14-25)22-26(27(31)32)34-4-2/h6-14,26H,3-5,15-22H2,1-2H3,(H,29,33)(H,31,32).

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

3-[4-[2-[2-butylsulfanylethyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 516.70 g/mol, XLogP of 4.89, 18 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-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).