(2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid

C22H21F2NO5 — CID 69280484

IUPAC(2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2nc(-c3ccccc3F)oc2C)cc1F)C(=O)O
InChIInChI=1S/C22H21F2NO5/c1-3-28-20(22(26)27)10-14-8-9-15(11-18(14)24)29-12-19-13(2)30-21(25-19)16-6-4-5-7-17(16)23/h4-9,11,20H,3,10,12H2,1-2H3,(H,26,27)/t20-/m0/s1
InChIKeyMZVCMHCFSQNTRP-FQEVSTJZSA-N
MW417.41 g/mol
LogP4.54
Rot. Bonds9

About (2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 69280484) has the molecular formula C22H21F2NO5 and a molecular weight of 417.41 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid
PubChem CID69280484
Molecular FormulaC22H21F2NO5
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name(2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2nc(-c3ccccc3F)oc2C)cc1F)C(=O)O
InChIInChI=1S/C22H21F2NO5/c1-3-28-20(22(26)27)10-14-8-9-15(11-18(14)24)29-12-19-13(2)30-21(25-19)16-6-4-5-7-17(16)23/h4-9,11,20H,3,10,12H2,1-2H3,(H,26,27)/t20-/m0/s1
InChIKeyMZVCMHCFSQNTRP-FQEVSTJZSA-N
XLogP4.54
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 22273894
3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-hydroxypropanoic acid
CID 141087704
methyl (2S)-2-ethoxy-3-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate
CID 69279897
2-ethoxy-3-[4-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
CID 22273910
2-ethoxy-3-[2-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
CID 22273882
(2S)-3-[2-chloro-4-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 10253066
(2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid
CID 10005429
(2S)-2-ethoxy-3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10201568
3-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]-2-ethoxypropanoic acid
CID 22273934
(2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68883232
(2S)-3-[4-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
CID 69283390
3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid
CID 18003571

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid (CID 69280484) is (2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCc2nc(-c3ccccc3F)oc2C)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is MZVCMHCFSQNTRP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21F2NO5/c1-3-28-20(22(26)27)10-14-8-9-15(11-18(14)24)29-12-19-13(2)30-21(25-19)16-6-4-5-7-17(16)23/h4-9,11,20H,3,10,12H2,1-2H3,(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 417.41 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69280484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).