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

C29H30N2O6 — CID 91304024

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

2-[(4-methylphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid (PubChem CID 91304024) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-methylphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
• PubChem CID: 91304024
• Molecular Formula: C29H30N2O6
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.21
• IUPAC Name: 2-[(4-methylphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
• SMILES: CC1=C(CCOc2ccc(CN(CC(=O)O)C(=O)Oc3ccc(C)cc3)cc2)NC(c2ccccc2)O1
• InChI: InChI=1S/C29H30N2O6/c1-20-8-12-25(13-9-20)37-29(34)31(19-27(32)33)18-22-10-14-24(15-11-22)35-17-16-26-21(2)36-28(30-26)23-6-4-3-5-7-23/h3-15,28,30H,16-19H2,1-2H3,(H,32,33)
• InChIKey: ZQZSQVFATKSQJF-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-methylphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid (CID 91304024) is 2-[(4-methylphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid.

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

The canonical SMILES for 2-[(4-methylphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid is CC1=C(CCOc2ccc(CN(CC(=O)O)C(=O)Oc3ccc(C)cc3)cc2)NC(c2ccccc2)O1.

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

The InChIKey is ZQZSQVFATKSQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-20-8-12-25(13-9-20)37-29(34)31(19-27(32)33)18-22-10-14-24(15-11-22)35-17-16-26-21(2)36-28(30-26)23-6-4-3-5-7-23/h3-15,28,30H,16-19H2,1-2H3,(H,32,33).

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

2-[(4-methylphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 502.57 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methylphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 91304024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).