(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate

C17H21N2O9S- — CID 23259058

IUPAC(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate
SMILESCNC(=O)O[C@@H](C)[C@@H]1[C@@H]([C@@H](C)OC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-]
InChIInChI=1S/C17H22N2O9S/c1-10(28-17(22)26-9-12-7-5-4-6-8-12)13-14(11(2)27-16(21)18-3)19(15(13)20)29(23,24)25/h4-8,10-11,13-14H,9H2,1-3H3,(H,18,21)(H,23,24,25)/p-1/t10-,11+,13-,14-/m1/s1
InChIKeyDLYUFSXMAOODGO-ZMJPVWNMSA-M
MW429.43 g/mol
LogP0.76
Rot. Bonds7

About (2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate

(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate (PubChem CID 23259058) has the molecular formula C17H21N2O9S- and a molecular weight of 429.43 g/mol. Its IUPAC name is (2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate.

Molecular Properties

Compound Name(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate
PubChem CID23259058
Molecular FormulaC17H21N2O9S-
Molecular Weight429.43 g/mol
Exact Mass429.10
IUPAC Name(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate
SMILESCNC(=O)O[C@@H](C)[C@@H]1[C@@H]([C@@H](C)OC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-]
InChIInChI=1S/C17H22N2O9S/c1-10(28-17(22)26-9-12-7-5-4-6-8-12)13-14(11(2)27-16(21)18-3)19(15(13)20)29(23,24)25/h4-8,10-11,13-14H,9H2,1-3H3,(H,18,21)(H,23,24,25)/p-1/t10-,11+,13-,14-/m1/s1
InChIKeyDLYUFSXMAOODGO-ZMJPVWNMSA-M
XLogP0.76
TPSA151.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate
CID 23259078
potassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate
CID 102268774
potassium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 23708792
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
tert-butyl 2-[(2S,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate
CID 139757968
benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate
CID 70356313
benzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate
CID 70460094
sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 70390291
benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88718400
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586
(3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 57166899
benzyl 1-[2-(1-hydroxy-2-methyl-3-phenylbutan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate
CID 74001429

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate?
The IUPAC name of (2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate (CID 23259058) is (2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate.
What is the SMILES notation for (2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate?
The canonical SMILES for (2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate is CNC(=O)O[C@@H](C)[C@@H]1[C@@H]([C@@H](C)OC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].
What is the InChIKey of (2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate?
The InChIKey is DLYUFSXMAOODGO-ZMJPVWNMSA-M. The full InChI is InChI=1S/C17H22N2O9S/c1-10(28-17(22)26-9-12-7-5-4-6-8-12)13-14(11(2)27-16(21)18-3)19(15(13)20)29(23,24)25/h4-8,10-11,13-14H,9H2,1-3H3,(H,18,21)(H,23,24,25)/p-1/t10-,11+,13-,14-/m1/s1.
What are the key properties of (2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate?
(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate has a molecular weight of 429.43 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate is sourced from PubChem (CID 23259058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).