(2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid

C20H20ClNO5S — CID 68883232

IUPAC(2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2nc(-c3ccc(Cl)s3)oc2C)cc1)C(=O)O
InChIInChI=1S/C20H20ClNO5S/c1-3-25-16(20(23)24)10-13-4-6-14(7-5-13)26-11-15-12(2)27-19(22-15)17-8-9-18(21)28-17/h4-9,16H,3,10-11H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyFMMZUCQLIJKVQO-INIZCTEOSA-N
MW421.90 g/mol
LogP4.98
Rot. Bonds9

About (2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 68883232) has the molecular formula C20H20ClNO5S and a molecular weight of 421.90 g/mol. Its IUPAC name is (2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID68883232
Molecular FormulaC20H20ClNO5S
Molecular Weight421.90 g/mol
Exact Mass421.08
IUPAC Name(2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2nc(-c3ccc(Cl)s3)oc2C)cc1)C(=O)O
InChIInChI=1S/C20H20ClNO5S/c1-3-25-16(20(23)24)10-13-4-6-14(7-5-13)26-11-15-12(2)27-19(22-15)17-8-9-18(21)28-17/h4-9,16H,3,10-11H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyFMMZUCQLIJKVQO-INIZCTEOSA-N
XLogP4.98
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid (CID 68883232) is (2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCc2nc(-c3ccc(Cl)s3)oc2C)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is FMMZUCQLIJKVQO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20ClNO5S/c1-3-25-16(20(23)24)10-13-4-6-14(7-5-13)26-11-15-12(2)27-19(22-15)17-8-9-18(21)28-17/h4-9,16H,3,10-11H2,1-2H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 421.90 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 68883232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).