(2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid

C8H13N3O7S2 — CID 168716369

IUPAC(2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](N2CC(S(N)(=O)=O)CC2=O)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C8H13N3O7S2/c1-4-7(8(13)11(4)20(16,17)18)10-3-5(2-6(10)12)19(9,14)15/h4-5,7H,2-3H2,1H3,(H2,9,14,15)(H,16,17,18)/t4-,5?,7-/m0/s1
InChIKeyZAPXVFPHNXHNRB-VZWBMFKNSA-N
MW327.34 g/mol
LogP-2.72
Rot. Bonds3

About (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid

(2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid (PubChem CID 168716369) has the molecular formula C8H13N3O7S2 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid
PubChem CID168716369
Molecular FormulaC8H13N3O7S2
Molecular Weight327.34 g/mol
Exact Mass327.02
IUPAC Name(2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](N2CC(S(N)(=O)=O)CC2=O)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C8H13N3O7S2/c1-4-7(8(13)11(4)20(16,17)18)10-3-5(2-6(10)12)19(9,14)15/h4-5,7H,2-3H2,1H3,(H2,9,14,15)(H,16,17,18)/t4-,5?,7-/m0/s1
InChIKeyZAPXVFPHNXHNRB-VZWBMFKNSA-N
XLogP-2.72
TPSA155.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-2.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid?
The IUPAC name of (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid (CID 168716369) is (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid.
What is the SMILES notation for (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid?
The canonical SMILES for (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid is C[C@H]1[C@H](N2CC(S(N)(=O)=O)CC2=O)C(=O)N1S(=O)(=O)O.
What is the InChIKey of (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid?
The InChIKey is ZAPXVFPHNXHNRB-VZWBMFKNSA-N. The full InChI is InChI=1S/C8H13N3O7S2/c1-4-7(8(13)11(4)20(16,17)18)10-3-5(2-6(10)12)19(9,14)15/h4-5,7H,2-3H2,1H3,(H2,9,14,15)(H,16,17,18)/t4-,5?,7-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid?
(2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid has a molecular weight of 327.34 g/mol, XLogP of -2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid is sourced from PubChem (CID 168716369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).