(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid

C31H28F3NO3 — CID 170338955

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

(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid (PubChem CID 170338955) has the molecular formula C31H28F3NO3 and a molecular weight of 519.56 g/mol. Its IUPAC name is (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
• PubChem CID: 170338955
• Molecular Formula: C31H28F3NO3
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.20
• IUPAC Name: (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
• SMILES: C[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)O)c1cccc(-c2cccc(OC(F)(F)F)c2)c1
• InChI: InChI=1S/C31H28F3NO3/c1-22(24-12-6-3-7-13-24)35(21-23-10-4-2-5-11-23)29(20-30(36)37)27-16-8-14-25(18-27)26-15-9-17-28(19-26)38-31(32,33)34/h2-19,22,29H,20-21H2,1H3,(H,36,37)/t22-,29+/m1/s1
• InChIKey: HGYNPUXQHNYHMW-MNNSJKJDSA-N
• XLogP: 8.03
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid (CID 170338955) is (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid.

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

The canonical SMILES for (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)O)c1cccc(-c2cccc(OC(F)(F)F)c2)c1.

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

The InChIKey is HGYNPUXQHNYHMW-MNNSJKJDSA-N. The full InChI is InChI=1S/C31H28F3NO3/c1-22(24-12-6-3-7-13-24)35(21-23-10-4-2-5-11-23)29(20-30(36)37)27-16-8-14-25(18-27)26-15-9-17-28(19-26)38-31(32,33)34/h2-19,22,29H,20-21H2,1H3,(H,36,37)/t22-,29+/m1/s1.

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

(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid has a molecular weight of 519.56 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 170338955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).