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

C33H34N2O5 — CID 58979496

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

3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 58979496) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 58979496
• Molecular Formula: C33H34N2O5
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.25
• IUPAC Name: 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• SMILES: Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)C2CCC2)c1
• InChI: InChI=1S/C33H34N2O5/c1-22-30(35-33(40-22)27-12-6-11-26(19-27)23-7-3-2-4-8-23)17-18-39-29-15-13-24(14-16-31(36)37)28(20-29)21-34-32(38)25-9-5-10-25/h2-4,6-8,11-13,15,19-20,25H,5,9-10,14,16-18,21H2,1H3,(H,34,38)(H,36,37)
• InChIKey: WOAJTVNXNVALMA-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 58979496) is 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)C2CCC2)c1.

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

The InChIKey is WOAJTVNXNVALMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-22-30(35-33(40-22)27-12-6-11-26(19-27)23-7-3-2-4-8-23)17-18-39-29-15-13-24(14-16-31(36)37)28(20-29)21-34-32(38)25-9-5-10-25/h2-4,6-8,11-13,15,19-20,25H,5,9-10,14,16-18,21H2,1H3,(H,34,38)(H,36,37).

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

3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 538.64 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 58979496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).