4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid

C28H31N3O6 — CID 20616422

About 4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid

4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid (PubChem CID 20616422) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
• PubChem CID: 20616422
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: 4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
• SMILES: CCOc1cc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cc(OCCCC(=O)O)c1
• InChI: InChI=1S/C28H31N3O6/c1-3-36-23-16-22(17-24(18-23)37-14-6-9-27(33)34)29-26(32)15-20-10-12-21(13-11-20)30-28(35)31-25-8-5-4-7-19(25)2/h4-5,7-8,10-13,16-18H,3,6,9,14-15H2,1-2H3,(H,29,32)(H,33,34)(H2,30,31,35)
• InChIKey: AHRPPVFTMLQTKA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
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 4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid?

The IUPAC name of 4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid (CID 20616422) is 4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid.

What is the SMILES notation for 4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid?

The canonical SMILES for 4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid is CCOc1cc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cc(OCCCC(=O)O)c1.

What is the InChIKey of 4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid?

The InChIKey is AHRPPVFTMLQTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-3-36-23-16-22(17-24(18-23)37-14-6-9-27(33)34)29-26(32)15-20-10-12-21(13-11-20)30-28(35)31-25-8-5-4-7-19(25)2/h4-5,7-8,10-13,16-18H,3,6,9,14-15H2,1-2H3,(H,29,32)(H,33,34)(H2,30,31,35).

What are the key properties of 4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid?

4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid has a molecular weight of 505.57 g/mol, XLogP of 5.46, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 20616422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).