(2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid

C8H16N4O8S2 — CID 159927921

IUPAC(2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](N)C(=O)N1S(=O)(=O)O.C[C@H]1[C@H](N)C(=O)N1S(=O)(=O)O
InChIInChI=1S/2C4H8N2O4S/c2*1-2-3(5)4(7)6(2)11(8,9)10/h2*2-3H,5H2,1H3,(H,8,9,10)/t2*2-,3-/m00/s1
InChIKeyNZGLHGRXNRSTLX-OTGDKASISA-N
MW360.37 g/mol
LogP-3.31
Rot. Bonds2

About (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid

(2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 159927921) has the molecular formula C8H16N4O8S2 and a molecular weight of 360.37 g/mol. Its IUPAC name is (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
PubChem CID159927921
Molecular FormulaC8H16N4O8S2
Molecular Weight360.37 g/mol
Exact Mass360.04
IUPAC Name(2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](N)C(=O)N1S(=O)(=O)O.C[C@H]1[C@H](N)C(=O)N1S(=O)(=O)O
InChIInChI=1S/2C4H8N2O4S/c2*1-2-3(5)4(7)6(2)11(8,9)10/h2*2-3H,5H2,1H3,(H,8,9,10)/t2*2-,3-/m00/s1
InChIKeyNZGLHGRXNRSTLX-OTGDKASISA-N
XLogP-3.31
TPSA201.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-3.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 159927921) is (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid is C[C@H]1[C@H](N)C(=O)N1S(=O)(=O)O.C[C@H]1[C@H](N)C(=O)N1S(=O)(=O)O.
What is the InChIKey of (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid?
The InChIKey is NZGLHGRXNRSTLX-OTGDKASISA-N. The full InChI is InChI=1S/2C4H8N2O4S/c2*1-2-3(5)4(7)6(2)11(8,9)10/h2*2-3H,5H2,1H3,(H,8,9,10)/t2*2-,3-/m00/s1.
What are the key properties of (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid?
(2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 360.37 g/mol, XLogP of -3.31, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 159927921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).