acetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid

C7H12N2O8S — CID 70390525

IUPACacetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid
SMILESCC(=O)O.CC(=O)O[C@H]1[C@H](N)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C5H8N2O6S.C2H4O2/c1-2(8)13-5-3(6)4(9)7(5)14(10,11)12;1-2(3)4/h3,5H,6H2,1H3,(H,10,11,12);1H3,(H,3,4)/t3-,5+;/m1./s1
InChIKeyPOFNWFZWTXWEQY-ZJQZTCRYSA-N
MW284.25 g/mol
LogP-2.06
Rot. Bonds2

About acetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid

acetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid (PubChem CID 70390525) has the molecular formula C7H12N2O8S and a molecular weight of 284.25 g/mol. Its IUPAC name is acetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Nameacetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid
PubChem CID70390525
Molecular FormulaC7H12N2O8S
Molecular Weight284.25 g/mol
Exact Mass284.03
IUPAC Nameacetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid
SMILESCC(=O)O.CC(=O)O[C@H]1[C@H](N)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C5H8N2O6S.C2H4O2/c1-2(8)13-5-3(6)4(9)7(5)14(10,11)12;1-2(3)4/h3,5H,6H2,1H3,(H,10,11,12);1H3,(H,3,4)/t3-,5+;/m1./s1
InChIKeyPOFNWFZWTXWEQY-ZJQZTCRYSA-N
XLogP-2.06
TPSA164.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 5-2.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze acetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid with MolForge

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Related Compounds

3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 4133026
(3S,4S)-3-amino-4-carbamoyloxymethyl-2-oxo-1-azetidine-sulfonic acid sodium
CID 70373625
[(2S,3S)-3-amino-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl] acetate
CID 54259413
(3-amino-1-methyl-4-oxoazetidin-2-yl) carbamate
CID 152516831
[1-methyl-3-(methylamino)-4-oxoazetidin-2-yl] acetate
CID 54257749
[(2S,3S)-3-amino-4-oxoazetidin-2-yl] acetate
CID 15428308
(1-acetyl-3-ethyl-4-oxoazetidin-2-yl) acetate
CID 14543795
acetic acid;sulfuric acid
CID 172861121
acetic acid;sulfuric acid
CID 158118264
acetic acid;sulfuric acid
CID 157312003
(3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid
CID 70416362
(2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid
CID 70390987

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of acetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid (CID 70390525) is acetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for acetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for acetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid is CC(=O)O.CC(=O)O[C@H]1[C@H](N)C(=O)N1S(=O)(=O)O.
What is the InChIKey of acetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid?
The InChIKey is POFNWFZWTXWEQY-ZJQZTCRYSA-N. The full InChI is InChI=1S/C5H8N2O6S.C2H4O2/c1-2(8)13-5-3(6)4(9)7(5)14(10,11)12;1-2(3)4/h3,5H,6H2,1H3,(H,10,11,12);1H3,(H,3,4)/t3-,5+;/m1./s1.
What are the key properties of acetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid?
acetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid has a molecular weight of 284.25 g/mol, XLogP of -2.06, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S,3S)-2-acetyloxy-3-amino-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 70390525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).