(2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid

C6H10N2O7S2 — CID 70390987

IUPAC(2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid
SMILESCC(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1S(C)(=O)=O
InChIInChI=1S/C6H10N2O7S2/c1-3(9)7-4-5(10)8(17(13,14)15)6(4)16(2,11)12/h4,6H,1-2H3,(H,7,9)(H,13,14,15)/t4-,6-/m1/s1
InChIKeyQUKDIQWSDLBRER-INEUFUBQSA-N
MW286.29 g/mol
LogP-2.49
Rot. Bonds3

About (2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid

(2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 70390987) has the molecular formula C6H10N2O7S2 and a molecular weight of 286.29 g/mol. Its IUPAC name is (2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid
PubChem CID70390987
Molecular FormulaC6H10N2O7S2
Molecular Weight286.29 g/mol
Exact Mass285.99
IUPAC Name(2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid
SMILESCC(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1S(C)(=O)=O
InChIInChI=1S/C6H10N2O7S2/c1-3(9)7-4-5(10)8(17(13,14)15)6(4)16(2,11)12/h4,6H,1-2H3,(H,7,9)(H,13,14,15)/t4-,6-/m1/s1
InChIKeyQUKDIQWSDLBRER-INEUFUBQSA-N
XLogP-2.49
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 5-2.49
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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Related Compounds

2-methyl-3-(methylamino)-4-oxoazetidine-1-sulfonic acid
CID 54543869
(2S,3S)-3-(iodomethoxycarbonylamino)-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 138531927
(2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid
CID 131715085
sodium;hydride;2-methoxycarbonyl-4-oxo-3-(3-triethylsilylpropanoylamino)azetidine-1-sulfonic acid
CID 173396230
potassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate
CID 23680741
(2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 159927921
3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 4133026
(1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 70997719
(2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 88511334
N-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide
CID 76852082
2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 21245024
(3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate
CID 122674858

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid (CID 70390987) is (2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid is CC(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1S(C)(=O)=O.
What is the InChIKey of (2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid?
The InChIKey is QUKDIQWSDLBRER-INEUFUBQSA-N. The full InChI is InChI=1S/C6H10N2O7S2/c1-3(9)7-4-5(10)8(17(13,14)15)6(4)16(2,11)12/h4,6H,1-2H3,(H,7,9)(H,13,14,15)/t4-,6-/m1/s1.
What are the key properties of (2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid?
(2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 286.29 g/mol, XLogP of -2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 70390987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).