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

C16H17NO6S — CID 118050525

IUPAC3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESC#Cc1ccc(N2CC(CC(C)(C(=O)O)S(C)(=O)=O)OC2=O)cc1
InChIInChI=1S/C16H17NO6S/c1-4-11-5-7-12(8-6-11)17-10-13(23-15(17)20)9-16(2,14(18)19)24(3,21)22/h1,5-8,13H,9-10H2,2-3H3,(H,18,19)
InChIKeyNLMVYFUCZNYLFW-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.27
Rot. Bonds5

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

3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (PubChem CID 118050525) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
PubChem CID118050525
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESC#Cc1ccc(N2CC(CC(C)(C(=O)O)S(C)(=O)=O)OC2=O)cc1
InChIInChI=1S/C16H17NO6S/c1-4-11-5-7-12(8-6-11)17-10-13(23-15(17)20)9-16(2,14(18)19)24(3,21)22/h1,5-8,13H,9-10H2,2-3H3,(H,18,19)
InChIKeyNLMVYFUCZNYLFW-UHFFFAOYSA-N
XLogP1.27
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 144840869
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
3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050858
3-[3-[4-(methoxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050768
(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
3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050574
3-[3-[4-[2-(2,2-difluorocyclopropyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 123633355
3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118051999
3-[3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050743
(5R)-5-(aminomethyl)-3-(4-ethynylphenyl)-1,3-oxazolidin-2-one
CID 129499040
(2R)-N-hydroxy-3-[(5S)-3-[4-(6-hydroxyhept-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118050424

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The IUPAC name of 3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (CID 118050525) is 3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.
What is the SMILES notation for 3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The canonical SMILES for 3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is C#Cc1ccc(N2CC(CC(C)(C(=O)O)S(C)(=O)=O)OC2=O)cc1.
What is the InChIKey of 3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The InChIKey is NLMVYFUCZNYLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-4-11-5-7-12(8-6-11)17-10-13(23-15(17)20)9-16(2,14(18)19)24(3,21)22/h1,5-8,13H,9-10H2,2-3H3,(H,18,19).
What are the key properties of 3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid has a molecular weight of 351.38 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is sourced from PubChem (CID 118050525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).