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

C16H18N2O6S — CID 118050936

IUPAC3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESCC(C[C@H]1CN(c2ccc(CC#N)cc2)C(=O)O1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C16H18N2O6S/c1-16(14(19)20,25(2,22)23)9-13-10-18(15(21)24-13)12-5-3-11(4-6-12)7-8-17/h3-6,13H,7,9-10H2,1-2H3,(H,19,20)/t13-,16?/m0/s1
InChIKeyYQJOXXQDFSNJSN-KNVGNIICSA-N
MW366.40 g/mol
LogP1.36
Rot. Bonds6

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

3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (PubChem CID 118050936) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
PubChem CID118050936
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESCC(C[C@H]1CN(c2ccc(CC#N)cc2)C(=O)O1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C16H18N2O6S/c1-16(14(19)20,25(2,22)23)9-13-10-18(15(21)24-13)12-5-3-11(4-6-12)7-8-17/h3-6,13H,7,9-10H2,1-2H3,(H,19,20)/t13-,16?/m0/s1
InChIKeyYQJOXXQDFSNJSN-KNVGNIICSA-N
XLogP1.36
TPSA124.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118051082
3-[3-[4-(methoxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050768
3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050525
3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050858
(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
3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050574
(2R)-N-hydroxy-3-[(5S)-3-[4-(methoxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118051026
ethyl (2R)-3-[(5S)-3-[4-(3-hydroxypropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 144840840
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
ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 144840869

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The IUPAC name of 3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (CID 118050936) is 3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.
What is the SMILES notation for 3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The canonical SMILES for 3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is CC(C[C@H]1CN(c2ccc(CC#N)cc2)C(=O)O1)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The InChIKey is YQJOXXQDFSNJSN-KNVGNIICSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-16(14(19)20,25(2,22)23)9-13-10-18(15(21)24-13)12-5-3-11(4-6-12)7-8-17/h3-6,13H,7,9-10H2,1-2H3,(H,19,20)/t13-,16?/m0/s1.
What are the key properties of 3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid has a molecular weight of 366.40 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is sourced from PubChem (CID 118050936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).