3-[2-[[[3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

C33H30ClN3O6 — CID 59759490

About 3-[2-[[[3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

3-[2-[[[3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 59759490) has the molecular formula C33H30ClN3O6 and a molecular weight of 600.07 g/mol. Its IUPAC name is 3-[2-[[[3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[[3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 59759490
• Molecular Formula: C33H30ClN3O6
• Molecular Weight: 600.07 g/mol
• Exact Mass: 599.18
• IUPAC Name: 3-[2-[[[3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]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)c2c(-c3ccc(Cl)cc3)noc2C)c1
• InChI: InChI=1S/C33H30ClN3O6/c1-20-28(36-33(42-20)24-6-4-3-5-7-24)16-17-41-27-14-10-22(11-15-29(38)39)25(18-27)19-35-32(40)30-21(2)43-37-31(30)23-8-12-26(34)13-9-23/h3-10,12-14,18H,11,15-17,19H2,1-2H3,(H,35,40)(H,38,39)
• InChIKey: XLXABHVXLVTFJN-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 127.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.07
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[[3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 59759490) is 3-[2-[[[3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]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-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[[[3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]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)c2c(-c3ccc(Cl)cc3)noc2C)c1.

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

The InChIKey is XLXABHVXLVTFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN3O6/c1-20-28(36-33(42-20)24-6-4-3-5-7-24)16-17-41-27-14-10-22(11-15-29(38)39)25(18-27)19-35-32(40)30-21(2)43-37-31(30)23-8-12-26(34)13-9-23/h3-10,12-14,18H,11,15-17,19H2,1-2H3,(H,35,40)(H,38,39).

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

3-[2-[[[3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 600.07 g/mol, XLogP of 6.84, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[[3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 59759490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).