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

C22H25NO5S — CID 68883242

IUPAC(2S)-2-ethoxy-2-[[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid
SMILESCCO[C@@](CC)(Cc1ccc(OCc2nc(-c3ccsc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C22H25NO5S/c1-4-22(21(24)25,27-5-2)12-16-6-8-18(9-7-16)26-13-19-15(3)28-20(23-19)17-10-11-29-14-17/h6-11,14H,4-5,12-13H2,1-3H3,(H,24,25)/t22-/m0/s1
InChIKeyWSHTXGQXJJRDFC-QFIPXVFZSA-N
MW415.51 g/mol
LogP5.10
Rot. Bonds10

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

(2S)-2-ethoxy-2-[[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid (PubChem CID 68883242) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is (2S)-2-ethoxy-2-[[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-2-[[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid
PubChem CID68883242
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name(2S)-2-ethoxy-2-[[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid
SMILESCCO[C@@](CC)(Cc1ccc(OCc2nc(-c3ccsc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C22H25NO5S/c1-4-22(21(24)25,27-5-2)12-16-6-8-18(9-7-16)26-13-19-15(3)28-20(23-19)17-10-11-29-14-17/h6-11,14H,4-5,12-13H2,1-3H3,(H,24,25)/t22-/m0/s1
InChIKeyWSHTXGQXJJRDFC-QFIPXVFZSA-N
XLogP5.10
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-2-[[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid?
The IUPAC name of (2S)-2-ethoxy-2-[[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid (CID 68883242) is (2S)-2-ethoxy-2-[[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-2-[[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid?
The canonical SMILES for (2S)-2-ethoxy-2-[[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid is CCO[C@@](CC)(Cc1ccc(OCc2nc(-c3ccsc3)oc2C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-2-[[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid?
The InChIKey is WSHTXGQXJJRDFC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-4-22(21(24)25,27-5-2)12-16-6-8-18(9-7-16)26-13-19-15(3)28-20(23-19)17-10-11-29-14-17/h6-11,14H,4-5,12-13H2,1-3H3,(H,24,25)/t22-/m0/s1.
What are the key properties of (2S)-2-ethoxy-2-[[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid?
(2S)-2-ethoxy-2-[[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid has a molecular weight of 415.51 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-2-[[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 68883242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).