2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]acetic acid

C34H32N2O5 — CID 22087544

About 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]acetic acid

2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]acetic acid (PubChem CID 22087544) has the molecular formula C34H32N2O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]acetic acid
• PubChem CID: 22087544
• Molecular Formula: C34H32N2O5
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.23
• IUPAC Name: 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]acetic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2cccc(Oc3ccccc3)c2)c1
• InChI: InChI=1S/C34H32N2O5/c1-25-32(35-34(40-25)28-12-4-2-5-13-28)18-19-39-30-16-8-10-26(20-30)22-36(24-33(37)38)23-27-11-9-17-31(21-27)41-29-14-6-3-7-15-29/h2-17,20-21H,18-19,22-24H2,1H3,(H,37,38)
• InChIKey: HBRAVDOKKHPFKW-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 85.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]acetic acid (CID 22087544) is 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]acetic acid.

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

The canonical SMILES for 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]acetic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2cccc(Oc3ccccc3)c2)c1.

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

The InChIKey is HBRAVDOKKHPFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O5/c1-25-32(35-34(40-25)28-12-4-2-5-13-28)18-19-39-30-16-8-10-26(20-30)22-36(24-33(37)38)23-27-11-9-17-31(21-27)41-29-14-6-3-7-15-29/h2-17,20-21H,18-19,22-24H2,1H3,(H,37,38).

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

2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]acetic acid has a molecular weight of 548.64 g/mol, XLogP of 7.15, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 22087544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).