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

C32H33NO4 — CID 135367293

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

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid (PubChem CID 135367293) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid
• PubChem CID: 135367293
• Molecular Formula: C32H33NO4
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.24
• IUPAC Name: 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid
• SMILES: COc1ccc(OC)c(-c2cccc(C(CC(=O)O)N(Cc3ccccc3)[C@H](C)c3ccccc3)c2)c1
• InChI: InChI=1S/C32H33NO4/c1-23(25-13-8-5-9-14-25)33(22-24-11-6-4-7-12-24)30(21-32(34)35)27-16-10-15-26(19-27)29-20-28(36-2)17-18-31(29)37-3/h4-20,23,30H,21-22H2,1-3H3,(H,34,35)/t23-,30?/m1/s1
• InChIKey: FBLFZQWPEJOTPB-ZCQJSQKNSA-N
• XLogP: 7.15
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid (CID 135367293) is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid.

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

The canonical SMILES for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid is COc1ccc(OC)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-dimethoxyphenyl)phenyl]propanoic acid?

The InChIKey is FBLFZQWPEJOTPB-ZCQJSQKNSA-N. The full InChI is InChI=1S/C32H33NO4/c1-23(25-13-8-5-9-14-25)33(22-24-11-6-4-7-12-24)30(21-32(34)35)27-16-10-15-26(19-27)29-20-28(36-2)17-18-31(29)37-3/h4-20,23,30H,21-22H2,1-3H3,(H,34,35)/t23-,30?/m1/s1.

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

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid has a molecular weight of 495.62 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 135367293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).