sodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate

C13H14N3NaO9S — CID 88744686

IUPACsodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate
SMILESNC(=O)OC[C@@H]1[C@@H](C(=O)N(O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H15N3O9S.Na/c14-13(19)24-7-9-10(11(17)15(9)26(21,22)23)12(18)16(20)25-6-8-4-2-1-3-5-8;/h1-5,9-10,20H,6-7H2,(H2,14,19)(H,21,22,23);/q;+1/p-1/t9-,10-;/m1./s1
InChIKeyZWHSKOXKJPULGV-DHTOPLTISA-M
MW411.32 g/mol
LogP-4.28
Rot. Bonds7

About sodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate

sodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate (PubChem CID 88744686) has the molecular formula C13H14N3NaO9S and a molecular weight of 411.32 g/mol. Its IUPAC name is sodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate
PubChem CID88744686
Molecular FormulaC13H14N3NaO9S
Molecular Weight411.32 g/mol
Exact Mass411.03
IUPAC Namesodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate
SMILESNC(=O)OC[C@@H]1[C@@H](C(=O)N(O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H15N3O9S.Na/c14-13(19)24-7-9-10(11(17)15(9)26(21,22)23)12(18)16(20)25-6-8-4-2-1-3-5-8;/h1-5,9-10,20H,6-7H2,(H2,14,19)(H,21,22,23);/q;+1/p-1/t9-,10-;/m1./s1
InChIKeyZWHSKOXKJPULGV-DHTOPLTISA-M
XLogP-4.28
TPSA179.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 5-4.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate
CID 70419213
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
N-hydroxy-N-phenylmethoxyacetamide
CID 173249339
benzyl carbamate;heptahydrochloride
CID 141351835
(2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate
CID 23259078
(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium
CID 66552854
benzyl 1,3,5-trimethyl-2,6-dioxo-1,3-diazinane-4-carboxylate
CID 156547897
benzyl carbamate;cyclohexanecarbaldehyde
CID 142103337
[(2R,3R)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate
CID 101110669
disodium;phenylmethoxymethylbenzene;sulfate
CID 70513406

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate?
The IUPAC name of sodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate (CID 88744686) is sodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate is NC(=O)OC[C@@H]1[C@@H](C(=O)N(O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate?
The InChIKey is ZWHSKOXKJPULGV-DHTOPLTISA-M. The full InChI is InChI=1S/C13H15N3O9S.Na/c14-13(19)24-7-9-10(11(17)15(9)26(21,22)23)12(18)16(20)25-6-8-4-2-1-3-5-8;/h1-5,9-10,20H,6-7H2,(H2,14,19)(H,21,22,23);/q;+1/p-1/t9-,10-;/m1./s1.
What are the key properties of sodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate?
sodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate has a molecular weight of 411.32 g/mol, XLogP of -4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S)-2-(carbamoyloxymethyl)-3-[hydroxy(phenylmethoxy)carbamoyl]-4-oxoazetidine-1-sulfonate is sourced from PubChem (CID 88744686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).