2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid

C34H27F3N2O8 — CID 150510670

About 2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid

2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid (PubChem CID 150510670) has the molecular formula C34H27F3N2O8 and a molecular weight of 648.59 g/mol. Its IUPAC name is 2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
• PubChem CID: 150510670
• Molecular Formula: C34H27F3N2O8
• Molecular Weight: 648.59 g/mol
• Exact Mass: 648.17
• IUPAC Name: 2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
• SMILES: CC(=O)Nc1cc(CC(=O)OCC(C(=O)O)(C(=O)O)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C34H27F3N2O8/c1-20(40)38-28-17-21(18-29(41)47-19-33(31(43)44,32(45)46)23-7-3-2-4-8-23)11-16-27(28)39-30(42)26-10-6-5-9-25(26)22-12-14-24(15-13-22)34(35,36)37/h2-17H,18-19H2,1H3,(H,38,40)(H,39,42)(H,43,44)(H,45,46)
• InChIKey: HZTJEFXZFGQANJ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 159.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.59
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid?

The IUPAC name of 2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid (CID 150510670) is 2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid.

What is the SMILES notation for 2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid?

The canonical SMILES for 2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid is CC(=O)Nc1cc(CC(=O)OCC(C(=O)O)(C(=O)O)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid?

The InChIKey is HZTJEFXZFGQANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3N2O8/c1-20(40)38-28-17-21(18-29(41)47-19-33(31(43)44,32(45)46)23-7-3-2-4-8-23)11-16-27(28)39-30(42)26-10-6-5-9-25(26)22-12-14-24(15-13-22)34(35,36)37/h2-17H,18-19H2,1H3,(H,38,40)(H,39,42)(H,43,44)(H,45,46).

What are the key properties of 2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid?

2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid has a molecular weight of 648.59 g/mol, XLogP of 5.78, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid is sourced from PubChem (CID 150510670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).