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

C33H36N2O7 — CID 58979153

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

3-[4-[2-[2-[3-(3-methoxyphenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid (PubChem CID 58979153) has the molecular formula C33H36N2O7 and a molecular weight of 572.66 g/mol. Its IUPAC name is 3-[4-[2-[2-[3-(3-methoxyphenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-[3-(3-methoxyphenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
• PubChem CID: 58979153
• Molecular Formula: C33H36N2O7
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.25
• IUPAC Name: 3-[4-[2-[2-[3-(3-methoxyphenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
• SMILES: COc1cccc(-c2cccc(-c3nc(CCOc4ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c4)c(C)o3)c2)c1
• InChI: InChI=1S/C33H36N2O7/c1-21(2)41-33(38)34-20-27-19-29(13-11-23(27)12-14-31(36)37)40-16-15-30-22(3)42-32(35-30)26-9-5-7-24(17-26)25-8-6-10-28(18-25)39-4/h5-11,13,17-19,21H,12,14-16,20H2,1-4H3,(H,34,38)(H,36,37)
• InChIKey: SYAJRBKRTXTODA-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 120.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[2-[3-(3-methoxyphenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid (CID 58979153) is 3-[4-[2-[2-[3-(3-methoxyphenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[4-[2-[2-[3-(3-methoxyphenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid is COc1cccc(-c2cccc(-c3nc(CCOc4ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c4)c(C)o3)c2)c1.

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

The InChIKey is SYAJRBKRTXTODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O7/c1-21(2)41-33(38)34-20-27-19-29(13-11-23(27)12-14-31(36)37)40-16-15-30-22(3)42-32(35-30)26-9-5-7-24(17-26)25-8-6-10-28(18-25)39-4/h5-11,13,17-19,21H,12,14-16,20H2,1-4H3,(H,34,38)(H,36,37).

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

3-[4-[2-[2-[3-(3-methoxyphenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid has a molecular weight of 572.66 g/mol, XLogP of 6.60, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-[3-(3-methoxyphenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 58979153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).