ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1,3-oxazole-4-carboxylate

C11H18N2O4S — CID 104530110

IUPACethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(NC(C)C(CO)SC)n1
InChIInChI=1S/C11H18N2O4S/c1-4-16-10(15)8-6-17-11(13-8)12-7(2)9(5-14)18-3/h6-7,9,14H,4-5H2,1-3H3,(H,12,13)
InChIKeyOMRAFRACMZQZLI-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.38
Rot. Bonds7

About ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1,3-oxazole-4-carboxylate

ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1,3-oxazole-4-carboxylate (PubChem CID 104530110) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1,3-oxazole-4-carboxylate
PubChem CID104530110
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Nameethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(NC(C)C(CO)SC)n1
InChIInChI=1S/C11H18N2O4S/c1-4-16-10(15)8-6-17-11(13-8)12-7(2)9(5-14)18-3/h6-7,9,14H,4-5H2,1-3H3,(H,12,13)
InChIKeyOMRAFRACMZQZLI-UHFFFAOYSA-N
XLogP1.38
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1,3-oxazole-4-carboxylate (CID 104530110) is ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(NC(C)C(CO)SC)n1.
What is the InChIKey of ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1,3-oxazole-4-carboxylate?
The InChIKey is OMRAFRACMZQZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-4-16-10(15)8-6-17-11(13-8)12-7(2)9(5-14)18-3/h6-7,9,14H,4-5H2,1-3H3,(H,12,13).
What are the key properties of ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1,3-oxazole-4-carboxylate?
ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1,3-oxazole-4-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 104530110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).