2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid

C28H40N2O6S — CID 22232410

About 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22232410) has the molecular formula C28H40N2O6S and a molecular weight of 532.70 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22232410
• Molecular Formula: C28H40N2O6S
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.26
• IUPAC Name: 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C28H40N2O6S/c1-4-6-9-19-37-20-17-30(28(33)29-24-10-7-8-11-25(24)34-3)16-18-36-23-14-12-22(13-15-23)21-26(27(31)32)35-5-2/h7-8,10-15,26H,4-6,9,16-21H2,1-3H3,(H,29,33)(H,31,32)
• InChIKey: YYXVXXMYUSVAMI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid (CID 22232410) is 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid is CCCCCSCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccccc1OC.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is YYXVXXMYUSVAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O6S/c1-4-6-9-19-37-20-17-30(28(33)29-24-10-7-8-11-25(24)34-3)16-18-36-23-14-12-22(13-15-23)21-26(27(31)32)35-5-2/h7-8,10-15,26H,4-6,9,16-21H2,1-3H3,(H,29,33)(H,31,32).

What are the key properties of 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 532.70 g/mol, XLogP of 5.56, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).