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

C25H28N2O6 — CID 58979424

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

3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 58979424) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 58979424
• Molecular Formula: C25H28N2O6
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.19
• IUPAC Name: 3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• SMILES: CCOC(=O)NCc1cc(OCCc2nc(-c3ccccc3)oc2C)ccc1CCC(=O)O
• InChI: InChI=1S/C25H28N2O6/c1-3-31-25(30)26-16-20-15-21(11-9-18(20)10-12-23(28)29)32-14-13-22-17(2)33-24(27-22)19-7-5-4-6-8-19/h4-9,11,15H,3,10,12-14,16H2,1-2H3,(H,26,30)(H,28,29)
• InChIKey: KWWINUDFAWJGFP-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 58979424) is 3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is CCOC(=O)NCc1cc(OCCc2nc(-c3ccccc3)oc2C)ccc1CCC(=O)O.

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

The InChIKey is KWWINUDFAWJGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-3-31-25(30)26-16-20-15-21(11-9-18(20)10-12-23(28)29)32-14-13-22-17(2)33-24(27-22)19-7-5-4-6-8-19/h4-9,11,15H,3,10,12-14,16H2,1-2H3,(H,26,30)(H,28,29).

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

3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 452.51 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 58979424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).