2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid

C33H45F3N2O4 — CID 67189051

About 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid

2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid (PubChem CID 67189051) has the molecular formula C33H45F3N2O4 and a molecular weight of 590.73 g/mol. Its IUPAC name is 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid
• PubChem CID: 67189051
• Molecular Formula: C33H45F3N2O4
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.33
• IUPAC Name: 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid
• SMILES: CCCCCCCCCCCCNC(=O)c1ccc(CN(C(=O)C(=O)O)C(CCC)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C33H45F3N2O4/c1-3-5-6-7-8-9-10-11-12-13-23-37-30(39)27-17-15-25(16-18-27)24-38(31(40)32(41)42)29(14-4-2)26-19-21-28(22-20-26)33(34,35)36/h15-22,29H,3-14,23-24H2,1-2H3,(H,37,39)(H,41,42)
• InChIKey: BATNRNOIVXMVFZ-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid?

The IUPAC name of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid (CID 67189051) is 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid.

What is the SMILES notation for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid?

The canonical SMILES for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1ccc(CN(C(=O)C(=O)O)C(CCC)c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid?

The InChIKey is BATNRNOIVXMVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F3N2O4/c1-3-5-6-7-8-9-10-11-12-13-23-37-30(39)27-17-15-25(16-18-27)24-38(31(40)32(41)42)29(14-4-2)26-19-21-28(22-20-26)33(34,35)36/h15-22,29H,3-14,23-24H2,1-2H3,(H,37,39)(H,41,42).

What are the key properties of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid?

2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid has a molecular weight of 590.73 g/mol, XLogP of 8.31, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67189051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).