(2S)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid

C28H27NO5 — CID 10004270

IUPAC(2S)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C28H27NO5/c1-20-25(29-26(33-20)22-9-5-3-6-10-22)17-18-32-23-15-13-21(14-16-23)19-28(2,27(30)31)34-24-11-7-4-8-12-24/h3-16H,17-19H2,1-2H3,(H,30,31)/t28-/m0/s1
InChIKeyJSTSZHVRXHMZQK-NDEPHWFRSA-N
MW457.53 g/mol
LogP5.74
Rot. Bonds10

About (2S)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid

(2S)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid (PubChem CID 10004270) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2S)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
PubChem CID10004270
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name(2S)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C28H27NO5/c1-20-25(29-26(33-20)22-9-5-3-6-10-22)17-18-32-23-15-13-21(14-16-23)19-28(2,27(30)31)34-24-11-7-4-8-12-24/h3-16H,17-19H2,1-2H3,(H,30,31)/t28-/m0/s1
InChIKeyJSTSZHVRXHMZQK-NDEPHWFRSA-N
XLogP5.74
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?
The IUPAC name of (2S)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid (CID 10004270) is (2S)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?
The InChIKey is JSTSZHVRXHMZQK-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27NO5/c1-20-25(29-26(33-20)22-9-5-3-6-10-22)17-18-32-23-15-13-21(14-16-23)19-28(2,27(30)31)34-24-11-7-4-8-12-24/h3-16H,17-19H2,1-2H3,(H,30,31)/t28-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?
(2S)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid has a molecular weight of 457.53 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid is sourced from PubChem (CID 10004270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).