(2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid

C36H38ClF3N2O3 — CID 69254334

About (2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid

(2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid (PubChem CID 69254334) has the molecular formula C36H38ClF3N2O3 and a molecular weight of 639.16 g/mol. Its IUPAC name is (2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid
• PubChem CID: 69254334
• Molecular Formula: C36H38ClF3N2O3
• Molecular Weight: 639.16 g/mol
• Exact Mass: 638.25
• IUPAC Name: (2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid
• SMILES: C[C@H](NCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)C(=O)O
• InChI: InChI=1S/C36H38ClF3N2O3/c1-26(35(43)44)41-20-19-27-11-8-17-31(23-27)45-22-10-21-42(24-30-16-9-18-33(34(30)37)36(38,39)40)25-32(28-12-4-2-5-13-28)29-14-6-3-7-15-29/h2-9,11-18,23,26,32,41H,10,19-22,24-25H2,1H3,(H,43,44)/t26-/m0/s1
• InChIKey: JGCURACYVHCTSA-SANMLTNESA-N
• XLogP: 8.07
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.16
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
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 (2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid?

The IUPAC name of (2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid (CID 69254334) is (2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid.

What is the SMILES notation for (2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid?

The canonical SMILES for (2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid is C[C@H](NCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)C(=O)O.

What is the InChIKey of (2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid?

The InChIKey is JGCURACYVHCTSA-SANMLTNESA-N. The full InChI is InChI=1S/C36H38ClF3N2O3/c1-26(35(43)44)41-20-19-27-11-8-17-31(23-27)45-22-10-21-42(24-30-16-9-18-33(34(30)37)36(38,39)40)25-32(28-12-4-2-5-13-28)29-14-6-3-7-15-29/h2-9,11-18,23,26,32,41H,10,19-22,24-25H2,1H3,(H,43,44)/t26-/m0/s1.

What are the key properties of (2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid?

(2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid has a molecular weight of 639.16 g/mol, XLogP of 8.07, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid is sourced from PubChem (CID 69254334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).