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

C21H23NO5S — CID 56679850

IUPAC(2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCc2nc(-c3ccsc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C21H23NO5S/c1-3-25-19(21(23)24)12-15-4-6-17(7-5-15)26-10-8-18-14(2)27-20(22-18)16-9-11-28-13-16/h4-7,9,11,13,19H,3,8,10,12H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyPGBLXKBJIYYRGZ-IBGZPJMESA-N
MW401.48 g/mol
LogP4.37
Rot. Bonds10

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

(2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 56679850) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
PubChem CID56679850
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name(2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCc2nc(-c3ccsc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C21H23NO5S/c1-3-25-19(21(23)24)12-15-4-6-17(7-5-15)26-10-8-18-14(2)27-20(22-18)16-9-11-28-13-16/h4-7,9,11,13,19H,3,8,10,12H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyPGBLXKBJIYYRGZ-IBGZPJMESA-N
XLogP4.37
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 56679850) is (2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccsc3)oc2C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is PGBLXKBJIYYRGZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23NO5S/c1-3-25-19(21(23)24)12-15-4-6-17(7-5-15)26-10-8-18-14(2)27-20(22-18)16-9-11-28-13-16/h4-7,9,11,13,19H,3,8,10,12H2,1-2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 401.48 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 56679850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).