3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid

C33H35NO5 — CID 46829607

About 3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 46829607) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 46829607
• Molecular Formula: C33H35NO5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.25
• IUPAC Name: 3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(OC)cc1)c1ccc2cc(CO)ccc2c1
• InChI: InChI=1S/C33H35NO5/c1-3-4-30(23-7-9-25(10-8-23)33(38)34-18-17-31(36)37)32(24-13-15-29(39-2)16-14-24)28-12-11-26-19-22(21-35)5-6-27(26)20-28/h5-16,19-20,30,32,35H,3-4,17-18,21H2,1-2H3,(H,34,38)(H,36,37)
• InChIKey: SNKIFSFLVWFPPL-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid (CID 46829607) is 3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(OC)cc1)c1ccc2cc(CO)ccc2c1.

What is the InChIKey of 3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid?

The InChIKey is SNKIFSFLVWFPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO5/c1-3-4-30(23-7-9-25(10-8-23)33(38)34-18-17-31(36)37)32(24-13-15-29(39-2)16-14-24)28-12-11-26-19-22(21-35)5-6-27(26)20-28/h5-16,19-20,30,32,35H,3-4,17-18,21H2,1-2H3,(H,34,38)(H,36,37).

What are the key properties of 3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid?

3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 525.65 g/mol, XLogP of 6.26, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46829607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).