3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid

C31H33NO4 — CID 24829999

About 3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid (PubChem CID 24829999) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
• PubChem CID: 24829999
• Molecular Formula: C31H33NO4
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.24
• IUPAC Name: 3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
• SMILES: Cc1ccccc1COc1ccc(C2(c3ccc(C(=O)NCCC(=O)O)cc3)CC3CCC2C3)cc1
• InChI: InChI=1S/C31H33NO4/c1-21-4-2-3-5-24(21)20-36-28-14-12-26(13-15-28)31(19-22-6-9-27(31)18-22)25-10-7-23(8-11-25)30(35)32-17-16-29(33)34/h2-5,7-8,10-15,22,27H,6,9,16-20H2,1H3,(H,32,35)(H,33,34)
• InChIKey: FRGOLFXVUZNIMM-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid (CID 24829999) is 3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid is Cc1ccccc1COc1ccc(C2(c3ccc(C(=O)NCCC(=O)O)cc3)CC3CCC2C3)cc1.

What is the InChIKey of 3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?

The InChIKey is FRGOLFXVUZNIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c1-21-4-2-3-5-24(21)20-36-28-14-12-26(13-15-28)31(19-22-6-9-27(31)18-22)25-10-7-23(8-11-25)30(35)32-17-16-29(33)34/h2-5,7-8,10-15,22,27H,6,9,16-20H2,1H3,(H,32,35)(H,33,34).

What are the key properties of 3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?

3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid has a molecular weight of 483.61 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24829999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).