2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid

C34H32N2O8 — CID 89284788

About 2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid

2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 89284788) has the molecular formula C34H32N2O8 and a molecular weight of 596.64 g/mol. Its IUPAC name is 2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 89284788
• Molecular Formula: C34H32N2O8
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.22
• IUPAC Name: 2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
• SMILES: CCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C34H32N2O8/c1-3-43-29-18-10-26(11-19-29)34(41)44-30-16-6-24(7-17-30)21-36(22-32(38)39)33(40)25-8-12-27(13-9-25)35-31(37)20-23-4-14-28(42-2)15-5-23/h4-19H,3,20-22H2,1-2H3,(H,35,37)(H,38,39)
• InChIKey: IFTWWPAJAXINBG-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid (CID 89284788) is 2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid is CCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1.

What is the InChIKey of 2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid?

The InChIKey is IFTWWPAJAXINBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O8/c1-3-43-29-18-10-26(11-19-29)34(41)44-30-16-6-24(7-17-30)21-36(22-32(38)39)33(40)25-8-12-27(13-9-25)35-31(37)20-23-4-14-28(42-2)15-5-23/h4-19H,3,20-22H2,1-2H3,(H,35,37)(H,38,39).

What are the key properties of 2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid?

2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 596.64 g/mol, XLogP of 5.22, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 89284788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).