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

C30H27F2NO2 — CID 135367268

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

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-difluorophenyl)phenyl]propanoic acid (PubChem CID 135367268) has the molecular formula C30H27F2NO2 and a molecular weight of 471.55 g/mol. Its IUPAC name is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-difluorophenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-difluorophenyl)phenyl]propanoic acid
• PubChem CID: 135367268
• Molecular Formula: C30H27F2NO2
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.20
• IUPAC Name: 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-difluorophenyl)phenyl]propanoic acid
• SMILES: C[C@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(-c2cc(F)ccc2F)c1
• InChI: InChI=1S/C30H27F2NO2/c1-21(23-11-6-3-7-12-23)33(20-22-9-4-2-5-10-22)29(19-30(34)35)25-14-8-13-24(17-25)27-18-26(31)15-16-28(27)32/h2-18,21,29H,19-20H2,1H3,(H,34,35)/t21-,29?/m1/s1
• InChIKey: DOTCBAQHKHYIDL-QYWNIODHSA-N
• XLogP: 7.41
• 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	471.55
LogP ≤ 5	7.41
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-difluorophenyl)phenyl]propanoic acid?

The IUPAC name of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-difluorophenyl)phenyl]propanoic acid (CID 135367268) is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-difluorophenyl)phenyl]propanoic acid.

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

The canonical SMILES for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-difluorophenyl)phenyl]propanoic acid is C[C@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(-c2cc(F)ccc2F)c1.

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

The InChIKey is DOTCBAQHKHYIDL-QYWNIODHSA-N. The full InChI is InChI=1S/C30H27F2NO2/c1-21(23-11-6-3-7-12-23)33(20-22-9-4-2-5-10-22)29(19-30(34)35)25-14-8-13-24(17-25)27-18-26(31)15-16-28(27)32/h2-18,21,29H,19-20H2,1H3,(H,34,35)/t21-,29?/m1/s1.

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

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-difluorophenyl)phenyl]propanoic acid has a molecular weight of 471.55 g/mol, XLogP of 7.41, 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-difluorophenyl)phenyl]propanoic acid is sourced from PubChem (CID 135367268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).