2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid

C35H44N2O5 — CID 11398984

About 2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid

2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid (PubChem CID 11398984) has the molecular formula C35H44N2O5 and a molecular weight of 572.75 g/mol. Its IUPAC name is 2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid
• PubChem CID: 11398984
• Molecular Formula: C35H44N2O5
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.33
• IUPAC Name: 2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid
• SMILES: CCCCCCCCCCCCNC(=O)c1cccc(CN(Cc2ccc(Oc3ccccc3)cc2)C(=O)C(=O)O)c1
• InChI: InChI=1S/C35H44N2O5/c1-2-3-4-5-6-7-8-9-10-14-24-36-33(38)30-17-15-16-29(25-30)27-37(34(39)35(40)41)26-28-20-22-32(23-21-28)42-31-18-12-11-13-19-31/h11-13,15-23,25H,2-10,14,24,26-27H2,1H3,(H,36,38)(H,40,41)
• InChIKey: BKBHIECFFNLAAT-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid?

The IUPAC name of 2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid (CID 11398984) is 2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid.

What is the SMILES notation for 2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid?

The canonical SMILES for 2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1cccc(CN(Cc2ccc(Oc3ccccc3)cc2)C(=O)C(=O)O)c1.

What is the InChIKey of 2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid?

The InChIKey is BKBHIECFFNLAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O5/c1-2-3-4-5-6-7-8-9-10-14-24-36-33(38)30-17-15-16-29(25-30)27-37(34(39)35(40)41)26-28-20-22-32(23-21-28)42-31-18-12-11-13-19-31/h11-13,15-23,25H,2-10,14,24,26-27H2,1H3,(H,36,38)(H,40,41).

What are the key properties of 2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid?

2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid has a molecular weight of 572.75 g/mol, XLogP of 7.74, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 11398984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).