3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

C31H38N2O5 — CID 58979395

About 3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 58979395) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is 3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 58979395
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: 3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)CCC2CCCCC2)c1
• InChI: InChI=1S/C31H38N2O5/c1-22-28(33-31(38-22)25-10-6-3-7-11-25)18-19-37-27-15-13-24(14-17-30(35)36)26(20-27)21-32-29(34)16-12-23-8-4-2-5-9-23/h3,6-7,10-11,13,15,20,23H,2,4-5,8-9,12,14,16-19,21H2,1H3,(H,32,34)(H,35,36)
• InChIKey: PDVVEBMRWVUZKH-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 58979395) is 3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)CCC2CCCCC2)c1.

What is the InChIKey of 3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The InChIKey is PDVVEBMRWVUZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-22-28(33-31(38-22)25-10-6-3-7-11-25)18-19-37-27-15-13-24(14-17-30(35)36)26(20-27)21-32-29(34)16-12-23-8-4-2-5-9-23/h3,6-7,10-11,13,15,20,23H,2,4-5,8-9,12,14,16-19,21H2,1H3,(H,32,34)(H,35,36).

What are the key properties of 3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 518.65 g/mol, XLogP of 6.27, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 58979395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).