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

C33H35ClN2O5 — CID 69414795

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

3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid;hydrochloride (PubChem CID 69414795) has the molecular formula C33H35ClN2O5 and a molecular weight of 575.11 g/mol. Its IUPAC name is 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid;hydrochloride
• PubChem CID: 69414795
• Molecular Formula: C33H35ClN2O5
• Molecular Weight: 575.11 g/mol
• Exact Mass: 574.22
• IUPAC Name: 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid;hydrochloride
• SMILES: Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)C2CCC2)c1.Cl
• InChI: InChI=1S/C33H34N2O5.ClH/c1-22-30(35-33(40-22)27-12-10-24(11-13-27)23-6-3-2-4-7-23)18-19-39-29-16-14-25(15-17-31(36)37)28(20-29)21-34-32(38)26-8-5-9-26;/h2-4,6-7,10-14,16,20,26H,5,8-9,15,17-19,21H2,1H3,(H,34,38)(H,36,37);1H
• InChIKey: JJKXQQCRACWQBH-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.11
LogP ≤ 5	6.79
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-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid;hydrochloride?

The IUPAC name of 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid;hydrochloride (CID 69414795) is 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid;hydrochloride.

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

The canonical SMILES for 3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid;hydrochloride is Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)C2CCC2)c1.Cl.

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

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

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

3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid;hydrochloride has a molecular weight of 575.11 g/mol, XLogP of 6.79, 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-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 69414795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).