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

C24H24F3NO5 — CID 58765782

IUPAC(2S)-2-methoxy-3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid
SMILESCO[C@@H](Cc1ccc(OCC(C)c2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C24H24F3NO5/c1-14(13-32-19-10-4-16(5-11-19)12-20(31-3)23(29)30)21-15(2)33-22(28-21)17-6-8-18(9-7-17)24(25,26)27/h4-11,14,20H,12-13H2,1-3H3,(H,29,30)/t14?,20-/m0/s1
InChIKeyBCBJAFWUEFIFDL-LGTGAQBVSA-N
MW463.45 g/mol
LogP5.49
Rot. Bonds9

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

(2S)-2-methoxy-3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid (PubChem CID 58765782) has the molecular formula C24H24F3NO5 and a molecular weight of 463.45 g/mol. Its IUPAC name is (2S)-2-methoxy-3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methoxy-3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid
PubChem CID58765782
Molecular FormulaC24H24F3NO5
Molecular Weight463.45 g/mol
Exact Mass463.16
IUPAC Name(2S)-2-methoxy-3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid
SMILESCO[C@@H](Cc1ccc(OCC(C)c2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C24H24F3NO5/c1-14(13-32-19-10-4-16(5-11-19)12-20(31-3)23(29)30)21-15(2)33-22(28-21)17-6-8-18(9-7-17)24(25,26)27/h4-11,14,20H,12-13H2,1-3H3,(H,29,30)/t14?,20-/m0/s1
InChIKeyBCBJAFWUEFIFDL-LGTGAQBVSA-N
XLogP5.49
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]indol-1-yl]acetic acid
CID 11419744
(2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid
CID 58626656
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]butan-2-ylidene]amino]propanoic acid
CID 54292582
methyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol
CID 158023337
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid
CID 10217101
(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 141062469
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 59015144
(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-methoxy-3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid (CID 58765782) is (2S)-2-methoxy-3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-methoxy-3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-methoxy-3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid is CO[C@@H](Cc1ccc(OCC(C)c2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-methoxy-3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid?
The InChIKey is BCBJAFWUEFIFDL-LGTGAQBVSA-N. The full InChI is InChI=1S/C24H24F3NO5/c1-14(13-32-19-10-4-16(5-11-19)12-20(31-3)23(29)30)21-15(2)33-22(28-21)17-6-8-18(9-7-17)24(25,26)27/h4-11,14,20H,12-13H2,1-3H3,(H,29,30)/t14?,20-/m0/s1.
What are the key properties of (2S)-2-methoxy-3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid?
(2S)-2-methoxy-3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid has a molecular weight of 463.45 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 58765782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).