3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid

C32H33NO2 — CID 135366625

About 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid (PubChem CID 135366625) has the molecular formula C32H33NO2 and a molecular weight of 463.62 g/mol. Its IUPAC name is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
• PubChem CID: 135366625
• Molecular Formula: C32H33NO2
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.25
• IUPAC Name: 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
• SMILES: Cc1ccc(C)c(-c2cccc(C(CC(=O)O)N(Cc3ccccc3)[C@H](C)c3ccccc3)c2)c1
• InChI: InChI=1S/C32H33NO2/c1-23-17-18-24(2)30(19-23)28-15-10-16-29(20-28)31(21-32(34)35)33(22-26-11-6-4-7-12-26)25(3)27-13-8-5-9-14-27/h4-20,25,31H,21-22H2,1-3H3,(H,34,35)/t25-,31?/m1/s1
• InChIKey: CIJQYWISXWFXHF-KZQYXEPFSA-N
• XLogP: 7.75
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	7.75
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-(2,5-dimethylphenyl)phenyl]propanoic acid?

The IUPAC name of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid (CID 135366625) is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid.

What is the SMILES notation for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid?

The canonical SMILES for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid is Cc1ccc(C)c(-c2cccc(C(CC(=O)O)N(Cc3ccccc3)[C@H](C)c3ccccc3)c2)c1.

What is the InChIKey of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid?

The InChIKey is CIJQYWISXWFXHF-KZQYXEPFSA-N. The full InChI is InChI=1S/C32H33NO2/c1-23-17-18-24(2)30(19-23)28-15-10-16-29(20-28)31(21-32(34)35)33(22-26-11-6-4-7-12-26)25(3)27-13-8-5-9-14-27/h4-20,25,31H,21-22H2,1-3H3,(H,34,35)/t25-,31?/m1/s1.

What are the key properties of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid?

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid has a molecular weight of 463.62 g/mol, XLogP of 7.75, 9 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-(2,5-dimethylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 135366625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).