[(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

C14H14N2O8S2 — CID 67878727

IUPAC[(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
SMILESN[C@@H]1C(=O)N2C(OC(=O)O)=C(CS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12
InChIInChI=1S/C14H14N2O8S2/c15-10-11(19)16-12(24-14(20)21)6(4-25-13(10)16)5-26(22,23)7-1-2-8(17)9(18)3-7/h1-3,10,13,17-18H,4-5,15H2,(H,20,21)/t10-,13-/m1/s1
InChIKeyLRKDIMGHBUADNL-ZWNOBZJWSA-N
MW402.41 g/mol
LogP0.02
Rot. Bonds4

About [(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

[(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (PubChem CID 67878727) has the molecular formula C14H14N2O8S2 and a molecular weight of 402.41 g/mol. Its IUPAC name is [(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
PubChem CID67878727
Molecular FormulaC14H14N2O8S2
Molecular Weight402.41 g/mol
Exact Mass402.02
IUPAC Name[(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
SMILESN[C@@H]1C(=O)N2C(OC(=O)O)=C(CS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12
InChIInChI=1S/C14H14N2O8S2/c15-10-11(19)16-12(24-14(20)21)6(4-25-13(10)16)5-26(22,23)7-1-2-8(17)9(18)3-7/h1-3,10,13,17-18H,4-5,15H2,(H,20,21)/t10-,13-/m1/s1
InChIKeyLRKDIMGHBUADNL-ZWNOBZJWSA-N
XLogP0.02
TPSA167.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate with MolForge

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Related Compounds

[(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 70567939
3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139618529
[(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 67896700
[(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 70577510
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 88783843
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate
CID 173424976
(6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15679270
(6S,7R)-7-amino-3-[2-(2,5-dihydroxyphenyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67873252
[(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 70528299
(6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70423604
[(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 67943293
(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl acetate
CID 22184286

Frequently Asked Questions

What is the IUPAC name of [(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
The IUPAC name of [(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (CID 67878727) is [(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.
What is the SMILES notation for [(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
The canonical SMILES for [(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is N[C@@H]1C(=O)N2C(OC(=O)O)=C(CS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12.
What is the InChIKey of [(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
The InChIKey is LRKDIMGHBUADNL-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H14N2O8S2/c15-10-11(19)16-12(24-14(20)21)6(4-25-13(10)16)5-26(22,23)7-1-2-8(17)9(18)3-7/h1-3,10,13,17-18H,4-5,15H2,(H,20,21)/t10-,13-/m1/s1.
What are the key properties of [(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
[(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate has a molecular weight of 402.41 g/mol, XLogP of 0.02, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 67878727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).