sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate

C12H12N3NaO7S — CID 70390291

IUPACsodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
SMILESNC(=O)[C@@H]1[C@@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H13N3O7S.Na/c13-10(16)9-8(11(17)15(9)23(19,20)21)14-12(18)22-6-7-4-2-1-3-5-7;/h1-5,8-9H,6H2,(H2,13,16)(H,14,18)(H,19,20,21);/q;+1/p-1/t8-,9+;/m1./s1
InChIKeyIDIJFKUBWBHGIX-RJUBDTSPSA-M
MW365.30 g/mol
LogP-4.56
Rot. Bonds5

About sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate

sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate (PubChem CID 70390291) has the molecular formula C12H12N3NaO7S and a molecular weight of 365.30 g/mol. Its IUPAC name is sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate.

Molecular Properties

Compound Namesodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
PubChem CID70390291
Molecular FormulaC12H12N3NaO7S
Molecular Weight365.30 g/mol
Exact Mass365.03
IUPAC Namesodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
SMILESNC(=O)[C@@H]1[C@@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H13N3O7S.Na/c13-10(16)9-8(11(17)15(9)23(19,20)21)14-12(18)22-6-7-4-2-1-3-5-7;/h1-5,8-9H,6H2,(H2,13,16)(H,14,18)(H,19,20,21);/q;+1/p-1/t8-,9+;/m1./s1
InChIKeyIDIJFKUBWBHGIX-RJUBDTSPSA-M
XLogP-4.56
TPSA158.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 5-4.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

potassium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 23708792
sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate
CID 70419213
2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 21289885
(3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 57166899
2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 13470792
(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium
CID 66552854
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
methyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate
CID 88521518
sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 173435022
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate?
The IUPAC name of sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate (CID 70390291) is sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate.
What is the SMILES notation for sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate?
The canonical SMILES for sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate is NC(=O)[C@@H]1[C@@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate?
The InChIKey is IDIJFKUBWBHGIX-RJUBDTSPSA-M. The full InChI is InChI=1S/C12H13N3O7S.Na/c13-10(16)9-8(11(17)15(9)23(19,20)21)14-12(18)22-6-7-4-2-1-3-5-7;/h1-5,8-9H,6H2,(H2,13,16)(H,14,18)(H,19,20,21);/q;+1/p-1/t8-,9+;/m1./s1.
What are the key properties of sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate?
sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate has a molecular weight of 365.30 g/mol, XLogP of -4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate is sourced from PubChem (CID 70390291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).