potassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate

C5H7KN2O5S — CID 23680741

IUPACpotassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate
SMILESCC(=O)N[C@H]1CN(S(=O)(=O)[O-])C1=O.[K+]
InChIInChI=1S/C5H8N2O5S.K/c1-3(8)6-4-2-7(5(4)9)13(10,11)12;/h4H,2H2,1H3,(H,6,8)(H,10,11,12);/q;+1/p-1/t4-;/m0./s1
InChIKeyKLOSVXRLGPVSSE-WCCKRBBISA-M
MW246.28 g/mol
LogP-5.20
Rot. Bonds2

About potassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate

potassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate (PubChem CID 23680741) has the molecular formula C5H7KN2O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is potassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namepotassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate
PubChem CID23680741
Molecular FormulaC5H7KN2O5S
Molecular Weight246.28 g/mol
Exact Mass245.97
IUPAC Namepotassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate
SMILESCC(=O)N[C@H]1CN(S(=O)(=O)[O-])C1=O.[K+]
InChIInChI=1S/C5H8N2O5S.K/c1-3(8)6-4-2-7(5(4)9)13(10,11)12;/h4H,2H2,1H3,(H,6,8)(H,10,11,12);/q;+1/p-1/t4-;/m0./s1
InChIKeyKLOSVXRLGPVSSE-WCCKRBBISA-M
XLogP-5.20
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 5-5.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate
CID 23680735
sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 70392266
sodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate
CID 173396218
sodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 173440382
potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 23680750
N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]acetamide
CID 163892364
sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 23705509
3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid
CID 172780795
sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate
CID 88629749
N-[2-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]acetamide
CID 131974418
3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 21244964
N-[(3R)-2,5-dioxo-1-(2-oxopropyl)pyrrolidin-3-yl]acetamide
CID 161407996

Frequently Asked Questions

What is the IUPAC name of potassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate?
The IUPAC name of potassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate (CID 23680741) is potassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for potassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate?
The canonical SMILES for potassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate is CC(=O)N[C@H]1CN(S(=O)(=O)[O-])C1=O.[K+].
What is the InChIKey of potassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate?
The InChIKey is KLOSVXRLGPVSSE-WCCKRBBISA-M. The full InChI is InChI=1S/C5H8N2O5S.K/c1-3(8)6-4-2-7(5(4)9)13(10,11)12;/h4H,2H2,1H3,(H,6,8)(H,10,11,12);/q;+1/p-1/t4-;/m0./s1.
What are the key properties of potassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate?
potassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate has a molecular weight of 246.28 g/mol, XLogP of -5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 23680741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).