3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid

C₃₂H₃₀F₃NO₃ — CID 175004578

About 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 175004578) has the molecular formula C₃₂H₃₀F₃NO₃ and a molecular weight of 533.59 g/mol. Its IUPAC name is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid
• PubChem CID: 175004578
• Molecular Formula: C₃₂H₃₀F₃NO₃
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.22
• IUPAC Name: 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid
• SMILES: Cc1ccccc1-c1cc(C(CC(=O)O)N(Cc2ccccc2)[C@H](C)c2ccccc2)ccc1OC(F)(F)F
• InChI: InChI=1S/C32H30F3NO3/c1-22-11-9-10-16-27(22)28-19-26(17-18-30(28)39-32(33,34)35)29(20-31(37)38)36(21-24-12-5-3-6-13-24)23(2)25-14-7-4-8-15-25/h3-19,23,29H,20-21H2,1-2H3,(H,37,38)/t23-,29?/m1/s1
• InChIKey: XLZVFFNLFCRENE-WIZGVZBGSA-N
• XLogP: 8.34
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid?

The IUPAC name of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid (CID 175004578) is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid.

What is the SMILES notation for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid?

The canonical SMILES for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid is Cc1ccccc1-c1cc(C(CC(=O)O)N(Cc2ccccc2)[C@H](C)c2ccccc2)ccc1OC(F)(F)F.

What is the InChIKey of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid?

The InChIKey is XLZVFFNLFCRENE-WIZGVZBGSA-N. The full InChI is InChI=1S/C32H30F3NO3/c1-22-11-9-10-16-27(22)28-19-26(17-18-30(28)39-32(33,34)35)29(20-31(37)38)36(21-24-12-5-3-6-13-24)23(2)25-14-7-4-8-15-25/h3-19,23,29H,20-21H2,1-2H3,(H,37,38)/t23-,29?/m1/s1.

What are the key properties of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid?

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 533.59 g/mol, XLogP of 8.34, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 175004578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175004578 — identifiers, structure, computed properties (public domain)

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