2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid

C12H14N2O8S2 — CID 23317260

IUPAC2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid
SMILESO=C(NC1CN(CS(=O)(=O)O)C1=O)C(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C12H14N2O8S2/c15-11(10(24(20,21)22)8-4-2-1-3-5-8)13-9-6-14(12(9)16)7-23(17,18)19/h1-5,9-10H,6-7H2,(H,13,15)(H,17,18,19)(H,20,21,22)
InChIKeyNFQUMPAOFFFPBJ-UHFFFAOYSA-N
MW378.38 g/mol
LogP-1.21
Rot. Bonds6

About 2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid

2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid (PubChem CID 23317260) has the molecular formula C12H14N2O8S2 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid.

Molecular Properties

Compound Name2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid
PubChem CID23317260
Molecular FormulaC12H14N2O8S2
Molecular Weight378.38 g/mol
Exact Mass378.02
IUPAC Name2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid
SMILESO=C(NC1CN(CS(=O)(=O)O)C1=O)C(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C12H14N2O8S2/c15-11(10(24(20,21)22)8-4-2-1-3-5-8)13-9-6-14(12(9)16)7-23(17,18)19/h1-5,9-10H,6-7H2,(H,13,15)(H,17,18,19)(H,20,21,22)
InChIKeyNFQUMPAOFFFPBJ-UHFFFAOYSA-N
XLogP-1.21
TPSA158.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 70392266
disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid
CID 19869025
(6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 88733862
(1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid
CID 59317640
disodium bis((2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)
CID 141231736
2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid
CID 54068741
(6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54390941
(2S)-2-acetamido-N-[(3S)-1-(methylamino)-2-oxoazetidin-3-yl]-3-phenylpropanamide
CID 10968718
3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 158650599
2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid
CID 158990364
3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 21244591
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid?
The IUPAC name of 2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid (CID 23317260) is 2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid.
What is the SMILES notation for 2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid?
The canonical SMILES for 2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid is O=C(NC1CN(CS(=O)(=O)O)C1=O)C(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid?
The InChIKey is NFQUMPAOFFFPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O8S2/c15-11(10(24(20,21)22)8-4-2-1-3-5-8)13-9-6-14(12(9)16)7-23(17,18)19/h1-5,9-10H,6-7H2,(H,13,15)(H,17,18,19)(H,20,21,22).
What are the key properties of 2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid?
2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid has a molecular weight of 378.38 g/mol, XLogP of -1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid is sourced from PubChem (CID 23317260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).