3-[(2S)-2-methyl-4-oxopentanethioyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid

C10H13NO5S — CID 88758904

IUPAC3-[(2S)-2-methyl-4-oxopentanethioyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCC(=O)C[C@H](C)C(=S)N1C(=O)OCC1C(=O)O
InChIInChI=1S/C10H13NO5S/c1-5(3-6(2)12)8(17)11-7(9(13)14)4-16-10(11)15/h5,7H,3-4H2,1-2H3,(H,13,14)/t5-,7?/m0/s1
InChIKeyDITLTIQMPXRRNT-DSEUIKHZSA-N
MW259.28 g/mol
LogP0.83
Rot. Bonds4

About 3-[(2S)-2-methyl-4-oxopentanethioyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid

3-[(2S)-2-methyl-4-oxopentanethioyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid (PubChem CID 88758904) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 3-[(2S)-2-methyl-4-oxopentanethioyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-2-methyl-4-oxopentanethioyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
PubChem CID88758904
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name3-[(2S)-2-methyl-4-oxopentanethioyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCC(=O)C[C@H](C)C(=S)N1C(=O)OCC1C(=O)O
InChIInChI=1S/C10H13NO5S/c1-5(3-6(2)12)8(17)11-7(9(13)14)4-16-10(11)15/h5,7H,3-4H2,1-2H3,(H,13,14)/t5-,7?/m0/s1
InChIKeyDITLTIQMPXRRNT-DSEUIKHZSA-N
XLogP0.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methyl-4-oxopentanethioyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2S)-2-methyl-4-oxopentanethioyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid (CID 88758904) is 3-[(2S)-2-methyl-4-oxopentanethioyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2S)-2-methyl-4-oxopentanethioyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2S)-2-methyl-4-oxopentanethioyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid is CC(=O)C[C@H](C)C(=S)N1C(=O)OCC1C(=O)O.
What is the InChIKey of 3-[(2S)-2-methyl-4-oxopentanethioyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is DITLTIQMPXRRNT-DSEUIKHZSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-5(3-6(2)12)8(17)11-7(9(13)14)4-16-10(11)15/h5,7H,3-4H2,1-2H3,(H,13,14)/t5-,7?/m0/s1.
What are the key properties of 3-[(2S)-2-methyl-4-oxopentanethioyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
3-[(2S)-2-methyl-4-oxopentanethioyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 259.28 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methyl-4-oxopentanethioyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 88758904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).