3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid

C30H31NO3 — CID 144798669

About 3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid

3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid (PubChem CID 144798669) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is 3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid
• PubChem CID: 144798669
• Molecular Formula: C30H31NO3
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.23
• IUPAC Name: 3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid
• SMILES: COc1cccc([C@@H](C)NCc2cc(-c3ccc(C)c(CCC(=O)O)c3)c3ccccc3c2)c1
• InChI: InChI=1S/C30H31NO3/c1-20-11-12-26(17-23(20)13-14-30(32)33)29-16-22(15-25-7-4-5-10-28(25)29)19-31-21(2)24-8-6-9-27(18-24)34-3/h4-12,15-18,21,31H,13-14,19H2,1-3H3,(H,32,33)/t21-/m1/s1
• InChIKey: ZRIXNELTWWODDA-OAQYLSRUSA-N
• XLogP: 6.69
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid?

The IUPAC name of 3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid (CID 144798669) is 3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid?

The canonical SMILES for 3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid is COc1cccc([C@@H](C)NCc2cc(-c3ccc(C)c(CCC(=O)O)c3)c3ccccc3c2)c1.

What is the InChIKey of 3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid?

The InChIKey is ZRIXNELTWWODDA-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H31NO3/c1-20-11-12-26(17-23(20)13-14-30(32)33)29-16-22(15-25-7-4-5-10-28(25)29)19-31-21(2)24-8-6-9-27(18-24)34-3/h4-12,15-18,21,31H,13-14,19H2,1-3H3,(H,32,33)/t21-/m1/s1.

What are the key properties of 3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid?

3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid has a molecular weight of 453.58 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 144798669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).