2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid

C27H30N4O5 — CID 23159227

About 2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 23159227) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 23159227
• Molecular Formula: C27H30N4O5
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.22
• IUPAC Name: 2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
• SMILES: Cc1cnc(CN(Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)Cc2nc(-c3ccccc3)no2)o1
• InChI: InChI=1S/C27H30N4O5/c1-17-11-20(12-18(2)24(17)35-27(4,5)26(32)33)14-31(15-22-28-13-19(3)34-22)16-23-29-25(30-36-23)21-9-7-6-8-10-21/h6-13H,14-16H2,1-5H3,(H,32,33)
• InChIKey: QIXKQMDJXMZGHS-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 114.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (CID 23159227) is 2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is Cc1cnc(CN(Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)Cc2nc(-c3ccccc3)no2)o1.

What is the InChIKey of 2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is QIXKQMDJXMZGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-17-11-20(12-18(2)24(17)35-27(4,5)26(32)33)14-31(15-22-28-13-19(3)34-22)16-23-29-25(30-36-23)21-9-7-6-8-10-21/h6-13H,14-16H2,1-5H3,(H,32,33).

What are the key properties of 2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?

2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 490.56 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 23159227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).