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

C26H28N2O5 — CID 58978965

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

3-[2-[(cyclopropanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 58978965) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[2-[(cyclopropanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(cyclopropanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 58978965
• Molecular Formula: C26H28N2O5
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.20
• IUPAC Name: 3-[2-[(cyclopropanecarbonylamino)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)C2CC2)c1
• InChI: InChI=1S/C26H28N2O5/c1-17-23(28-26(33-17)20-5-3-2-4-6-20)13-14-32-22-11-9-18(10-12-24(29)30)21(15-22)16-27-25(31)19-7-8-19/h2-6,9,11,15,19H,7-8,10,12-14,16H2,1H3,(H,27,31)(H,29,30)
• InChIKey: NNRATCWVRSHHPH-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(cyclopropanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 58978965) is 3-[2-[(cyclopropanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-[(cyclopropanecarbonylamino)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)C2CC2)c1.

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

The InChIKey is NNRATCWVRSHHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-17-23(28-26(33-17)20-5-3-2-4-6-20)13-14-32-22-11-9-18(10-12-24(29)30)21(15-22)16-27-25(31)19-7-8-19/h2-6,9,11,15,19H,7-8,10,12-14,16H2,1H3,(H,27,31)(H,29,30).

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

3-[2-[(cyclopropanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 448.52 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(cyclopropanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 58978965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).