2-ethoxy-3-[4-[2-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

C28H40N2O5 — CID 22234350

About 2-ethoxy-3-[4-[2-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22234350) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22234350
• Molecular Formula: C28H40N2O5
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.29
• IUPAC Name: 2-ethoxy-3-[4-[2-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1c(C)cc(C)cc1C
• InChI: InChI=1S/C28H40N2O5/c1-6-8-9-14-30(28(33)29-26-21(4)17-20(3)18-22(26)5)15-16-35-24-12-10-23(11-13-24)19-25(27(31)32)34-7-2/h10-13,17-18,25H,6-9,14-16,19H2,1-5H3,(H,29,33)(H,31,32)
• InChIKey: KUDIODXNOIRAHF-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22234350) is 2-ethoxy-3-[4-[2-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1c(C)cc(C)cc1C.

What is the InChIKey of 2-ethoxy-3-[4-[2-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The InChIKey is KUDIODXNOIRAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-6-8-9-14-30(28(33)29-26-21(4)17-20(3)18-22(26)5)15-16-35-24-12-10-23(11-13-24)19-25(27(31)32)34-7-2/h10-13,17-18,25H,6-9,14-16,19H2,1-5H3,(H,29,33)(H,31,32).

What are the key properties of 2-ethoxy-3-[4-[2-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 484.64 g/mol, XLogP of 5.75, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[pentyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22234350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).