3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid

C28H28N2O8 — CID 15106511

About 3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid

3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid (PubChem CID 15106511) has the molecular formula C28H28N2O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is 3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid
• PubChem CID: 15106511
• Molecular Formula: C28H28N2O8
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.18
• IUPAC Name: 3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid
• SMILES: O=C(O)COc1ccc(NC(=O)CC(=O)O)cc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1
• InChI: InChI=1S/C28H28N2O8/c31-25(17-26(32)33)29-21-11-14-24(38-18-27(34)35)23(16-21)30-28(36)20-9-12-22(13-10-20)37-15-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-14,16H,4-5,8,15,17-18H2,(H,29,31)(H,30,36)(H,32,33)(H,34,35)
• InChIKey: HBVNAWHGFNDZBN-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid?

The IUPAC name of 3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid (CID 15106511) is 3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid?

The canonical SMILES for 3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid is O=C(O)COc1ccc(NC(=O)CC(=O)O)cc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1.

What is the InChIKey of 3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid?

The InChIKey is HBVNAWHGFNDZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O8/c31-25(17-26(32)33)29-21-11-14-24(38-18-27(34)35)23(16-21)30-28(36)20-9-12-22(13-10-20)37-15-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-14,16H,4-5,8,15,17-18H2,(H,29,31)(H,30,36)(H,32,33)(H,34,35).

What are the key properties of 3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid?

3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid has a molecular weight of 520.54 g/mol, XLogP of 4.22, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 15106511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).