potassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate

C18H23KN2O9S — CID 102268774

IUPACpotassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate
SMILESC[C@H](OC(=O)N(C)CC(=O)OCc1ccccc1)[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C18H24N2O9S.K/c1-11(21)15-16(20(17(15)23)30(25,26)27)12(2)29-18(24)19(3)9-14(22)28-10-13-7-5-4-6-8-13;/h4-8,11-12,15-16,21H,9-10H2,1-3H3,(H,25,26,27);/q;+1/p-1/t11-,12+,15-,16-;/m1./s1
InChIKeyMSFGWLUVKXNGCY-RQZYPANRSA-M
MW482.55 g/mol
LogP-3.14
Rot. Bonds8

About potassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate

potassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate (PubChem CID 102268774) has the molecular formula C18H23KN2O9S and a molecular weight of 482.55 g/mol. Its IUPAC name is potassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namepotassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate
PubChem CID102268774
Molecular FormulaC18H23KN2O9S
Molecular Weight482.55 g/mol
Exact Mass482.08
IUPAC Namepotassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate
SMILESC[C@H](OC(=O)N(C)CC(=O)OCc1ccccc1)[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C18H24N2O9S.K/c1-11(21)15-16(20(17(15)23)30(25,26)27)12(2)29-18(24)19(3)9-14(22)28-10-13-7-5-4-6-8-13;/h4-8,11-12,15-16,21H,9-10H2,1-3H3,(H,25,26,27);/q;+1/p-1/t11-,12+,15-,16-;/m1./s1
InChIKeyMSFGWLUVKXNGCY-RQZYPANRSA-M
XLogP-3.14
TPSA153.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 5-3.14
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

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
(2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate
CID 23259078
(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate
CID 23259058
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
potassium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 23708792
ethyl 2-[benzylsulfonyl(propan-2-yl)amino]acetate
CID 14879144
benzyl 2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]acetate
CID 111858639
benzyl 3-hydroxybutanoate
CID 562226
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 118284724
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218

Frequently Asked Questions

What is the IUPAC name of potassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate?
The IUPAC name of potassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate (CID 102268774) is potassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate.
What is the SMILES notation for potassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate?
The canonical SMILES for potassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate is C[C@H](OC(=O)N(C)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 (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate?
The InChIKey is MSFGWLUVKXNGCY-RQZYPANRSA-M. The full InChI is InChI=1S/C18H24N2O9S.K/c1-11(21)15-16(20(17(15)23)30(25,26)27)12(2)29-18(24)19(3)9-14(22)28-10-13-7-5-4-6-8-13;/h4-8,11-12,15-16,21H,9-10H2,1-3H3,(H,25,26,27);/q;+1/p-1/t11-,12+,15-,16-;/m1./s1.
What are the key properties of potassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate?
potassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate has a molecular weight of 482.55 g/mol, XLogP of -3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(1S)-1-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxyethyl]-4-oxoazetidine-1-sulfonate is sourced from PubChem (CID 102268774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).