2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

C32H40N2O5S — CID 22233278

About 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22233278) has the molecular formula C32H40N2O5S and a molecular weight of 564.75 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22233278
• Molecular Formula: C32H40N2O5S
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.27
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCSc2ccccc2)C(=O)Nc2cc(C)c(C)cc2C)cc1)C(=O)O
• InChI: InChI=1S/C32H40N2O5S/c1-5-38-30(31(35)36)22-26-12-14-27(15-13-26)39-18-17-34(16-9-19-40-28-10-7-6-8-11-28)32(37)33-29-21-24(3)23(2)20-25(29)4/h6-8,10-15,20-21,30H,5,9,16-19,22H2,1-4H3,(H,33,37)(H,35,36)
• InChIKey: NTHSASPDORAQLZ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	6.74
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-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22233278) is 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCSc2ccccc2)C(=O)Nc2cc(C)c(C)cc2C)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The InChIKey is NTHSASPDORAQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5S/c1-5-38-30(31(35)36)22-26-12-14-27(15-13-26)39-18-17-34(16-9-19-40-28-10-7-6-8-11-28)32(37)33-29-21-24(3)23(2)20-25(29)4/h6-8,10-15,20-21,30H,5,9,16-19,22H2,1-4H3,(H,33,37)(H,35,36).

What are the key properties of 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 564.75 g/mol, XLogP of 6.74, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).