3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid

C27H27N3O4 — CID 10217101

About 3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid

3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid (PubChem CID 10217101) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid
• PubChem CID: 10217101
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: 3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid
• SMILES: Cc1cc(OC[C@@H](C)c2nc(-c3ccc(-c4ncccn4)cc3)oc2C)ccc1CCC(=O)O
• InChI: InChI=1S/C27H27N3O4/c1-17-15-23(11-9-20(17)10-12-24(31)32)33-16-18(2)25-19(3)34-27(30-25)22-7-5-21(6-8-22)26-28-13-4-14-29-26/h4-9,11,13-15,18H,10,12,16H2,1-3H3,(H,31,32)/t18-/m1/s1
• InChIKey: HPOWEYISBRBCIY-GOSISDBHSA-N
• XLogP: 5.62
• TPSA: 98.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid (CID 10217101) is 3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid is Cc1cc(OC[C@@H](C)c2nc(-c3ccc(-c4ncccn4)cc3)oc2C)ccc1CCC(=O)O.

What is the InChIKey of 3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid?

The InChIKey is HPOWEYISBRBCIY-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-17-15-23(11-9-20(17)10-12-24(31)32)33-16-18(2)25-19(3)34-27(30-25)22-7-5-21(6-8-22)26-28-13-4-14-29-26/h4-9,11,13-15,18H,10,12,16H2,1-3H3,(H,31,32)/t18-/m1/s1.

What are the key properties of 3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid?

3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid has a molecular weight of 457.53 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 10217101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).