potassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate

C17H21KN2O9S — CID 102268772

IUPACpotassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate
SMILESC[C@H](O/C([O-])=N/CC(=O)OCc1ccccc1)[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1S(=O)(=O)O.[K+]
InChIInChI=1S/C17H22N2O9S.K/c1-10(20)14-15(19(16(14)22)29(24,25)26)11(2)28-17(23)18-8-13(21)27-9-12-6-4-3-5-7-12;/h3-7,10-11,14-15,20H,8-9H2,1-2H3,(H,18,23)(H,24,25,26);/q;+1/p-1/t10-,11+,14-,15-;/m1./s1
InChIKeyDLGHAUPHKQQEEE-NWGQJQPPSA-M
MW468.53 g/mol
LogP-4.13
Rot. Bonds8

About potassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate

potassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate (PubChem CID 102268772) has the molecular formula C17H21KN2O9S and a molecular weight of 468.53 g/mol. Its IUPAC name is potassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate.

Molecular Properties

Compound Namepotassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate
PubChem CID102268772
Molecular FormulaC17H21KN2O9S
Molecular Weight468.53 g/mol
Exact Mass468.06
IUPAC Namepotassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate
SMILESC[C@H](O/C([O-])=N/CC(=O)OCc1ccccc1)[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1S(=O)(=O)O.[K+]
InChIInChI=1S/C17H22N2O9S.K/c1-10(20)14-15(19(16(14)22)29(24,25)26)11(2)28-17(23)18-8-13(21)27-9-12-6-4-3-5-7-12;/h3-7,10-11,14-15,20H,8-9H2,1-2H3,(H,18,23)(H,24,25,26);/q;+1/p-1/t10-,11+,14-,15-;/m1./s1
InChIKeyDLGHAUPHKQQEEE-NWGQJQPPSA-M
XLogP-4.13
TPSA165.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 5-4.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate with MolForge

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Related Compounds

potassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate
CID 102268774
(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate
CID 23259058
(2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate
CID 23259078
(3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 57166899
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
benzyl 3-hydroxybutanoate
CID 562226
2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 21289885
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517
potassium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 23708792
benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139645813
benzyl 2-methylsulfanylacetate
CID 89146896
benzyl 3,4-dimethylhexanoate
CID 123356915

Frequently Asked Questions

What is the IUPAC name of potassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate?
The IUPAC name of potassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate (CID 102268772) is potassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate.
What is the SMILES notation for potassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate?
The canonical SMILES for potassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate is C[C@H](O/C([O-])=N/CC(=O)OCc1ccccc1)[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1S(=O)(=O)O.[K+].
What is the InChIKey of potassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate?
The InChIKey is DLGHAUPHKQQEEE-NWGQJQPPSA-M. The full InChI is InChI=1S/C17H22N2O9S.K/c1-10(20)14-15(19(16(14)22)29(24,25)26)11(2)28-17(23)18-8-13(21)27-9-12-6-4-3-5-7-12;/h3-7,10-11,14-15,20H,8-9H2,1-2H3,(H,18,23)(H,24,25,26);/q;+1/p-1/t10-,11+,14-,15-;/m1./s1.
What are the key properties of potassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate?
potassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate has a molecular weight of 468.53 g/mol, XLogP of -4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-[(1S)-1-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-sulfoazetidin-2-yl]ethoxy]-N-(2-oxo-2-phenylmethoxyethyl)methanimidate is sourced from PubChem (CID 102268772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).