(2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid

C33H34N2O5 — CID 54768639

About (2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid

(2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid (PubChem CID 54768639) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is (2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid
• PubChem CID: 54768639
• Molecular Formula: C33H34N2O5
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.25
• IUPAC Name: (2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@@H](Oc3ccc(C(C)(C)C)cc3)C(=O)O)ccc2o1
• InChI: InChI=1S/C33H34N2O5/c1-21-26(35-31(38-21)23-9-6-5-7-10-23)11-8-12-30-34-27-19-22(13-18-28(27)40-30)20-29(32(36)37)39-25-16-14-24(15-17-25)33(2,3)4/h5-7,9-10,13-19,29H,8,11-12,20H2,1-4H3,(H,36,37)/t29-/m1/s1
• InChIKey: KQGLNUYNYIWMQL-GDLZYMKVSA-N
• XLogP: 7.34
• TPSA: 98.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid?

The IUPAC name of (2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid (CID 54768639) is (2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid.

What is the SMILES notation for (2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid?

The canonical SMILES for (2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@@H](Oc3ccc(C(C)(C)C)cc3)C(=O)O)ccc2o1.

What is the InChIKey of (2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid?

The InChIKey is KQGLNUYNYIWMQL-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-21-26(35-31(38-21)23-9-6-5-7-10-23)11-8-12-30-34-27-19-22(13-18-28(27)40-30)20-29(32(36)37)39-25-16-14-24(15-17-25)33(2,3)4/h5-7,9-10,13-19,29H,8,11-12,20H2,1-4H3,(H,36,37)/t29-/m1/s1.

What are the key properties of (2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid?

(2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid has a molecular weight of 538.64 g/mol, XLogP of 7.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid is sourced from PubChem (CID 54768639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).