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

C25H23NO5S — CID 146675094

IUPAC(2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
SMILESCc1oc(-c2cccs2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H23NO5S/c1-17-21(26-24(30-17)23-8-5-15-32-23)13-14-29-19-11-9-18(10-12-19)16-22(25(27)28)31-20-6-3-2-4-7-20/h2-12,15,22H,13-14,16H2,1H3,(H,27,28)/t22-/m0/s1
InChIKeyACJLLRYCNQTXAG-QFIPXVFZSA-N
MW449.53 g/mol
LogP5.41
Rot. Bonds10

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

(2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid (PubChem CID 146675094) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is (2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
PubChem CID146675094
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name(2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
SMILESCc1oc(-c2cccs2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H23NO5S/c1-17-21(26-24(30-17)23-8-5-15-32-23)13-14-29-19-11-9-18(10-12-19)16-22(25(27)28)31-20-6-3-2-4-7-20/h2-12,15,22H,13-14,16H2,1H3,(H,27,28)/t22-/m0/s1
InChIKeyACJLLRYCNQTXAG-QFIPXVFZSA-N
XLogP5.41
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-(4-methylphenoxy)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 22340017
2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(2-phenoxyethyl)acetamide
CID 32934772
2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 59003719
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268
3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid
CID 68883339
2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 22339961
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 74368608
3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402
2-(4-ethoxyphenyl)-N-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethyl]acetamide
CID 110641317
(2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid
CID 69318103
2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 68883898
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 6918417

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid (CID 146675094) is (2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid is Cc1oc(-c2cccs2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?
The InChIKey is ACJLLRYCNQTXAG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-17-21(26-24(30-17)23-8-5-15-32-23)13-14-29-19-11-9-18(10-12-19)16-22(25(27)28)31-20-6-3-2-4-7-20/h2-12,15,22H,13-14,16H2,1H3,(H,27,28)/t22-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?
(2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid has a molecular weight of 449.53 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid is sourced from PubChem (CID 146675094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).