2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(3-methylbutanoyloxy)phenyl]methyl]amino]acetic acid

C30H32N2O7 — CID 71488716

About 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(3-methylbutanoyloxy)phenyl]methyl]amino]acetic acid

2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(3-methylbutanoyloxy)phenyl]methyl]amino]acetic acid (PubChem CID 71488716) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(3-methylbutanoyloxy)phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(3-methylbutanoyloxy)phenyl]methyl]amino]acetic acid
• PubChem CID: 71488716
• Molecular Formula: C30H32N2O7
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.22
• IUPAC Name: 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(3-methylbutanoyloxy)phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)CC(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C30H32N2O7/c1-20(2)16-29(36)39-26-14-6-22(7-15-26)18-32(19-28(34)35)30(37)23-8-10-24(11-9-23)31-27(33)17-21-4-12-25(38-3)13-5-21/h4-15,20H,16-19H2,1-3H3,(H,31,33)(H,34,35)
• InChIKey: ZNOWTBXORGJIQQ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(3-methylbutanoyloxy)phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(3-methylbutanoyloxy)phenyl]methyl]amino]acetic acid (CID 71488716) is 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(3-methylbutanoyloxy)phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(3-methylbutanoyloxy)phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(3-methylbutanoyloxy)phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)CC(C)C)cc3)cc2)cc1.

What is the InChIKey of 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(3-methylbutanoyloxy)phenyl]methyl]amino]acetic acid?

The InChIKey is ZNOWTBXORGJIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-20(2)16-29(36)39-26-14-6-22(7-15-26)18-32(19-28(34)35)30(37)23-8-10-24(11-9-23)31-27(33)17-21-4-12-25(38-3)13-5-21/h4-15,20H,16-19H2,1-3H3,(H,31,33)(H,34,35).

What are the key properties of 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(3-methylbutanoyloxy)phenyl]methyl]amino]acetic acid?

2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(3-methylbutanoyloxy)phenyl]methyl]amino]acetic acid has a molecular weight of 532.59 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(3-methylbutanoyloxy)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71488716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).