sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate

C13H16N3NaO9S — CID 70419213

IUPACsodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate
SMILESNC(=O)OC[C@H]1[C@@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C13H15N3O8S.Na.H2O/c14-12(18)23-7-9-10(11(17)16(9)25(20,21)22)15-13(19)24-6-8-4-2-1-3-5-8;;/h1-5,9-10H,6-7H2,(H2,14,18)(H,15,19)(H,20,21,22);;1H2/q;+1;/p-1/t9-,10+;;/m0../s1
InChIKeyYNKWQZQRXYDASW-JXGSBULDSA-M
MW413.34 g/mol
LogP-4.77
Rot. Bonds6

About sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate

sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate (PubChem CID 70419213) has the molecular formula C13H16N3NaO9S and a molecular weight of 413.34 g/mol. Its IUPAC name is sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate.

Molecular Properties

Compound Namesodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate
PubChem CID70419213
Molecular FormulaC13H16N3NaO9S
Molecular Weight413.34 g/mol
Exact Mass413.05
IUPAC Namesodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate
SMILESNC(=O)OC[C@H]1[C@@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C13H15N3O8S.Na.H2O/c14-12(18)23-7-9-10(11(17)16(9)25(20,21)22)15-13(19)24-6-8-4-2-1-3-5-8;;/h1-5,9-10H,6-7H2,(H2,14,18)(H,15,19)(H,20,21,22);;1H2/q;+1;/p-1/t9-,10+;;/m0../s1
InChIKeyYNKWQZQRXYDASW-JXGSBULDSA-M
XLogP-4.77
TPSA199.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 5-4.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 13470792
sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 70390291
potassium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 23708792
(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium
CID 66552854
sodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate
CID 88744686
2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 21289885
[(2S,3S)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methyl carbonate
CID 15671343
(3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 57166899
2-chloroethyl [1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate
CID 15671353
3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid
CID 67902974
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707

Frequently Asked Questions

What is the IUPAC name of sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate?
The IUPAC name of sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate (CID 70419213) is sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate.
What is the SMILES notation for sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate?
The canonical SMILES for sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate is NC(=O)OC[C@H]1[C@@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].O.[Na+].
What is the InChIKey of sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate?
The InChIKey is YNKWQZQRXYDASW-JXGSBULDSA-M. The full InChI is InChI=1S/C13H15N3O8S.Na.H2O/c14-12(18)23-7-9-10(11(17)16(9)25(20,21)22)15-13(19)24-6-8-4-2-1-3-5-8;;/h1-5,9-10H,6-7H2,(H2,14,18)(H,15,19)(H,20,21,22);;1H2/q;+1;/p-1/t9-,10+;;/m0../s1.
What are the key properties of sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate?
sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate has a molecular weight of 413.34 g/mol, XLogP of -4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate is sourced from PubChem (CID 70419213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).