3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid

C30H33F3N2O4 — CID 146224297

About 3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146224297) has the molecular formula C30H33F3N2O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is 3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 146224297
• Molecular Formula: C30H33F3N2O4
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.24
• IUPAC Name: 3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
• SMILES: CCCCC[C@@H](Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)Nc1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C30H33F3N2O4/c1-2-3-4-5-26(35-25-14-10-24(11-15-25)29(38)34-19-18-28(36)37)20-21-6-8-22(9-7-21)23-12-16-27(17-13-23)39-30(31,32)33/h6-17,26,35H,2-5,18-20H2,1H3,(H,34,38)(H,36,37)/t26-/m0/s1
• InChIKey: CRCIIBMQYQSTPQ-SANMLTNESA-N
• XLogP: 7.06
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146224297) is 3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid is CCCCC[C@@H](Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)Nc1ccc(C(=O)NCCC(=O)O)cc1.

What is the InChIKey of 3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid?

The InChIKey is CRCIIBMQYQSTPQ-SANMLTNESA-N. The full InChI is InChI=1S/C30H33F3N2O4/c1-2-3-4-5-26(35-25-14-10-24(11-15-25)29(38)34-19-18-28(36)37)20-21-6-8-22(9-7-21)23-12-16-27(17-13-23)39-30(31,32)33/h6-17,26,35H,2-5,18-20H2,1H3,(H,34,38)(H,36,37)/t26-/m0/s1.

What are the key properties of 3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid?

3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 542.60 g/mol, XLogP of 7.06, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146224297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).