3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,4-difluorophenyl)-5-methylphenyl]propanoic acid

C31H29F2NO2 — CID 135366814

About 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,4-difluorophenyl)-5-methylphenyl]propanoic acid

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,4-difluorophenyl)-5-methylphenyl]propanoic acid (PubChem CID 135366814) has the molecular formula C31H29F2NO2 and a molecular weight of 485.57 g/mol. Its IUPAC name is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,4-difluorophenyl)-5-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,4-difluorophenyl)-5-methylphenyl]propanoic acid
• PubChem CID: 135366814
• Molecular Formula: C31H29F2NO2
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.22
• IUPAC Name: 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,4-difluorophenyl)-5-methylphenyl]propanoic acid
• SMILES: Cc1cc(-c2ccc(F)cc2F)cc(C(CC(=O)O)N(Cc2ccccc2)[C@H](C)c2ccccc2)c1
• InChI: InChI=1S/C31H29F2NO2/c1-21-15-25(28-14-13-27(32)18-29(28)33)17-26(16-21)30(19-31(35)36)34(20-23-9-5-3-6-10-23)22(2)24-11-7-4-8-12-24/h3-18,22,30H,19-20H2,1-2H3,(H,35,36)/t22-,30?/m1/s1
• InChIKey: VKANZOWHEIOVNH-VWRCBCJMSA-N
• XLogP: 7.72
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	7.72
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-(2,4-difluorophenyl)-5-methylphenyl]propanoic acid?

The IUPAC name of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,4-difluorophenyl)-5-methylphenyl]propanoic acid (CID 135366814) is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,4-difluorophenyl)-5-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,4-difluorophenyl)-5-methylphenyl]propanoic acid?

The canonical SMILES for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,4-difluorophenyl)-5-methylphenyl]propanoic acid is Cc1cc(-c2ccc(F)cc2F)cc(C(CC(=O)O)N(Cc2ccccc2)[C@H](C)c2ccccc2)c1.

What is the InChIKey of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,4-difluorophenyl)-5-methylphenyl]propanoic acid?

The InChIKey is VKANZOWHEIOVNH-VWRCBCJMSA-N. The full InChI is InChI=1S/C31H29F2NO2/c1-21-15-25(28-14-13-27(32)18-29(28)33)17-26(16-21)30(19-31(35)36)34(20-23-9-5-3-6-10-23)22(2)24-11-7-4-8-12-24/h3-18,22,30H,19-20H2,1-2H3,(H,35,36)/t22-,30?/m1/s1.

What are the key properties of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,4-difluorophenyl)-5-methylphenyl]propanoic acid?

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,4-difluorophenyl)-5-methylphenyl]propanoic acid has a molecular weight of 485.57 g/mol, XLogP of 7.72, 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-(2,4-difluorophenyl)-5-methylphenyl]propanoic acid is sourced from PubChem (CID 135366814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).