sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C16H20NNaO8S — CID 73351461

IUPACsodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](CO)[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+]
InChIInChI=1S/C16H21NO8S.Na/c1-5-9-8(6(2)19)14(20)17(9)10(15(21)22)12(5)26-13-7(4-18)25-11(13)16(23)24-3;/h5-9,11,13,18-19H,4H2,1-3H3,(H,21,22);/q;+1/p-1/t5-,6-,7-,8-,9-,11+,13-;/m1./s1
InChIKeyGKFWPDCYXCISPE-RPKFZSOJSA-M
MW409.39 g/mol
LogP-5.16
Rot. Bonds6

About sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 73351461) has the molecular formula C16H20NNaO8S and a molecular weight of 409.39 g/mol. Its IUPAC name is sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID73351461
Molecular FormulaC16H20NNaO8S
Molecular Weight409.39 g/mol
Exact Mass409.08
IUPAC Namesodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](CO)[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+]
InChIInChI=1S/C16H21NO8S.Na/c1-5-9-8(6(2)19)14(20)17(9)10(15(21)22)12(5)26-13-7(4-18)25-11(13)16(23)24-3;/h5-9,11,13,18-19H,4H2,1-3H3,(H,21,22);/q;+1/p-1/t5-,6-,7-,8-,9-,11+,13-;/m1./s1
InChIKeyGKFWPDCYXCISPE-RPKFZSOJSA-M
XLogP-5.16
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 5-5.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 122174222
3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23550223
sodium (4R)-6-(1-hydroxyethyl)-3-[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23708957
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(2-methoxy-2-oxoethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 138675187
methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58266296
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23718422
(5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 42646739
sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-(1,3-thiazol-2-ylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 74968072
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-7-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10361408
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R)-1-[[4-(methylaminomethyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 148655352
(4R,5R,6S)-3-[(1,3-dimethylpyridin-1-ium-4-yl)methylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70418080
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-methoxycarbonylthieno[3,2-d][1,3]thiazol-2-yl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23677878

Frequently Asked Questions

What is the IUPAC name of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 73351461) is sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COC(=O)[C@H]1O[C@H](CO)[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+].
What is the InChIKey of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is GKFWPDCYXCISPE-RPKFZSOJSA-M. The full InChI is InChI=1S/C16H21NO8S.Na/c1-5-9-8(6(2)19)14(20)17(9)10(15(21)22)12(5)26-13-7(4-18)25-11(13)16(23)24-3;/h5-9,11,13,18-19H,4H2,1-3H3,(H,21,22);/q;+1/p-1/t5-,6-,7-,8-,9-,11+,13-;/m1./s1.
What are the key properties of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 409.39 g/mol, XLogP of -5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2R,3R,4R)-2-(hydroxymethyl)-4-methoxycarbonyloxetan-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 73351461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).