3-[4-[2-[5-methyl-2-(6-phenoxy-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid

C31H33N3O7 — CID 10120352

About 3-[4-[2-[5-methyl-2-(6-phenoxy-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid

3-[4-[2-[5-methyl-2-(6-phenoxy-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid (PubChem CID 10120352) has the molecular formula C31H33N3O7 and a molecular weight of 559.62 g/mol. Its IUPAC name is 3-[4-[2-[5-methyl-2-(6-phenoxy-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[5-methyl-2-(6-phenoxy-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
• PubChem CID: 10120352
• Molecular Formula: C31H33N3O7
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.23
• IUPAC Name: 3-[4-[2-[5-methyl-2-(6-phenoxy-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
• SMILES: Cc1oc(-c2ccc(Oc3ccccc3)nc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
• InChI: InChI=1S/C31H33N3O7/c1-20(2)39-31(37)33-19-24-17-26(12-9-22(24)11-14-29(35)36)38-16-15-27-21(3)40-30(34-27)23-10-13-28(32-18-23)41-25-7-5-4-6-8-25/h4-10,12-13,17-18,20H,11,14-16,19H2,1-3H3,(H,33,37)(H,35,36)
• InChIKey: FZUIUOYGIRNIGX-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 133.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-methyl-2-(6-phenoxy-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[2-[5-methyl-2-(6-phenoxy-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid (CID 10120352) is 3-[4-[2-[5-methyl-2-(6-phenoxy-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[2-[5-methyl-2-(6-phenoxy-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[2-[5-methyl-2-(6-phenoxy-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid is Cc1oc(-c2ccc(Oc3ccccc3)nc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1.

What is the InChIKey of 3-[4-[2-[5-methyl-2-(6-phenoxy-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?

The InChIKey is FZUIUOYGIRNIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O7/c1-20(2)39-31(37)33-19-24-17-26(12-9-22(24)11-14-29(35)36)38-16-15-27-21(3)40-30(34-27)23-10-13-28(32-18-23)41-25-7-5-4-6-8-25/h4-10,12-13,17-18,20H,11,14-16,19H2,1-3H3,(H,33,37)(H,35,36).

What are the key properties of 3-[4-[2-[5-methyl-2-(6-phenoxy-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?

3-[4-[2-[5-methyl-2-(6-phenoxy-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid has a molecular weight of 559.62 g/mol, XLogP of 6.11, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[5-methyl-2-(6-phenoxy-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 10120352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).