3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid

C18H21NO7S — CID 118050858

IUPAC3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESCC#CCOc1ccc(N2CC(CC(C)(C(=O)O)S(C)(=O)=O)OC2=O)cc1
InChIInChI=1S/C18H21NO7S/c1-4-5-10-25-14-8-6-13(7-9-14)19-12-15(26-17(19)22)11-18(2,16(20)21)27(3,23)24/h6-9,15H,10-12H2,1-3H3,(H,20,21)
InChIKeyYRYNVQYMRIZKRU-UHFFFAOYSA-N
MW395.43 g/mol
LogP1.69
Rot. Bonds7

About 3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid

3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (PubChem CID 118050858) has the molecular formula C18H21NO7S and a molecular weight of 395.43 g/mol. Its IUPAC name is 3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
PubChem CID118050858
Molecular FormulaC18H21NO7S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESCC#CCOc1ccc(N2CC(CC(C)(C(=O)O)S(C)(=O)=O)OC2=O)cc1
InChIInChI=1S/C18H21NO7S/c1-4-5-10-25-14-8-6-13(7-9-14)19-12-15(26-17(19)22)11-18(2,16(20)21)27(3,23)24/h6-9,15H,10-12H2,1-3H3,(H,20,21)
InChIKeyYRYNVQYMRIZKRU-UHFFFAOYSA-N
XLogP1.69
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118051005
3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050525
3-[3-[4-(methoxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050768
3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050936
(2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050814
(2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050554
ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 144840869
3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050574
ethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate
CID 118050566
(2R)-N-hydroxy-3-[(5S)-3-[4-(methoxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118051026
(2R)-2-methyl-2-methylsulfonyl-3-[(5S)-2-oxo-3-(5-phenyl-2-pyridinyl)-1,3-oxazolidin-5-yl]propanoic acid
CID 118051075
ethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118051082

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The IUPAC name of 3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (CID 118050858) is 3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.
What is the SMILES notation for 3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The canonical SMILES for 3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is CC#CCOc1ccc(N2CC(CC(C)(C(=O)O)S(C)(=O)=O)OC2=O)cc1.
What is the InChIKey of 3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The InChIKey is YRYNVQYMRIZKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO7S/c1-4-5-10-25-14-8-6-13(7-9-14)19-12-15(26-17(19)22)11-18(2,16(20)21)27(3,23)24/h6-9,15H,10-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid has a molecular weight of 395.43 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is sourced from PubChem (CID 118050858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).