3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid

C32H30F3NO2 — CID 135367514

About 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid (PubChem CID 135367514) has the molecular formula C32H30F3NO2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid
• PubChem CID: 135367514
• Molecular Formula: C32H30F3NO2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.22
• IUPAC Name: 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid
• SMILES: C[C@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(Cc2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C32H30F3NO2/c1-23(27-12-6-3-7-13-27)36(22-25-9-4-2-5-10-25)30(21-31(37)38)28-14-8-11-26(20-28)19-24-15-17-29(18-16-24)32(33,34)35/h2-18,20,23,30H,19,21-22H2,1H3,(H,37,38)/t23-,30?/m1/s1
• InChIKey: YGLRKWSTFDDABU-ZCQJSQKNSA-N
• XLogP: 8.08
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid (CID 135367514) is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid is C[C@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(Cc2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid?

The InChIKey is YGLRKWSTFDDABU-ZCQJSQKNSA-N. The full InChI is InChI=1S/C32H30F3NO2/c1-23(27-12-6-3-7-13-27)36(22-25-9-4-2-5-10-25)30(21-31(37)38)28-14-8-11-26(20-28)19-24-15-17-29(18-16-24)32(33,34)35/h2-18,20,23,30H,19,21-22H2,1H3,(H,37,38)/t23-,30?/m1/s1.

What are the key properties of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid?

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid has a molecular weight of 517.59 g/mol, XLogP of 8.08, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 135367514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).