(2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid

C27H27NO6S — CID 25008803

IUPAC(2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2sc(-c3ccc(-c4cc(CO)on4)cc3)cc2C)cc1)C(=O)O
InChIInChI=1S/C27H27NO6S/c1-3-32-24(27(30)31)13-18-4-10-21(11-5-18)33-16-26-17(2)12-25(35-26)20-8-6-19(7-9-20)23-14-22(15-29)34-28-23/h4-12,14,24,29H,3,13,15-16H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyVVVOBNDWOVQTFK-DEOSSOPVSA-N
MW493.58 g/mol
LogP5.48
Rot. Bonds11

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

(2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 25008803) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
PubChem CID25008803
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name(2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2sc(-c3ccc(-c4cc(CO)on4)cc3)cc2C)cc1)C(=O)O
InChIInChI=1S/C27H27NO6S/c1-3-32-24(27(30)31)13-18-4-10-21(11-5-18)33-16-26-17(2)12-25(35-26)20-8-6-19(7-9-20)23-14-22(15-29)34-28-23/h4-12,14,24,29H,3,13,15-16H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyVVVOBNDWOVQTFK-DEOSSOPVSA-N
XLogP5.48
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate
CID 68557446
2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68559816
3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68558572
2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68558238
(2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 25008625
3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68560279
(2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 25008282
2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
CID 142693705
ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate
CID 68557378
[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]methanol
CID 5200457
ethyl (2S)-3-[4-[[5-[4-(5-tert-butyl-1,2-oxazol-3-yl)phenyl]furan-2-yl]methoxy]phenyl]-2-ethoxypropanoate
CID 68559204
3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
CID 68616726

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid (CID 25008803) is (2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCc2sc(-c3ccc(-c4cc(CO)on4)cc3)cc2C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is VVVOBNDWOVQTFK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-3-32-24(27(30)31)13-18-4-10-21(11-5-18)33-16-26-17(2)12-25(35-26)20-8-6-19(7-9-20)23-14-22(15-29)34-28-23/h4-12,14,24,29H,3,13,15-16H2,1-2H3,(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 493.58 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 25008803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).