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

C32H34N2O6 — CID 10143678

IUPAC3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
SMILESCc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIInChI=1S/C32H34N2O6/c1-21(2)39-32(37)33-20-27-19-28(15-13-25(27)14-16-30(35)36)38-18-17-29-22(3)40-31(34-29)26-11-9-24(10-12-26)23-7-5-4-6-8-23/h4-13,15,19,21H,14,16-18,20H2,1-3H3,(H,33,37)(H,35,36)
InChIKeyQLZAMMQCUXFOTM-UHFFFAOYSA-N
MW542.63 g/mol
LogP6.59
Rot. Bonds12

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

3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid (PubChem CID 10143678) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is 3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
PubChem CID10143678
Molecular FormulaC32H34N2O6
Molecular Weight542.63 g/mol
Exact Mass542.24
IUPAC Name3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
SMILESCc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIInChI=1S/C32H34N2O6/c1-21(2)39-32(37)33-20-27-19-28(15-13-25(27)14-16-30(35)36)38-18-17-29-22(3)40-31(34-29)26-11-9-24(10-12-26)23-7-5-4-6-8-23/h4-13,15,19,21H,14,16-18,20H2,1-3H3,(H,33,37)(H,35,36)
InChIKeyQLZAMMQCUXFOTM-UHFFFAOYSA-N
XLogP6.59
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid (CID 10143678) is 3-[4-[2-[5-methyl-2-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid is Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1.
What is the InChIKey of 3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?
The InChIKey is QLZAMMQCUXFOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-21(2)39-32(37)33-20-27-19-28(15-13-25(27)14-16-30(35)36)38-18-17-29-22(3)40-31(34-29)26-11-9-24(10-12-26)23-7-5-4-6-8-23/h4-13,15,19,21H,14,16-18,20H2,1-3H3,(H,33,37)(H,35,36).
What are the key properties of 3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?
3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid has a molecular weight of 542.63 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 10143678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).