(5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C10H13NO7S2 — CID 88674701

IUPAC(5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1
InChIInChI=1S/C10H13NO7S2/c1-4(18-20(15,16)17)7-5-3-6(19-2)8(10(13)14)11(5)9(7)12/h4-5,7H,3H2,1-2H3,(H,13,14)(H,15,16,17)/t4-,5+,7-/m0/s1
InChIKeyVZTRVJDFNFLSCN-BFHQHQDPSA-N
MW323.35 g/mol
LogP0.08
Rot. Bonds5

About (5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88674701) has the molecular formula C10H13NO7S2 and a molecular weight of 323.35 g/mol. Its IUPAC name is (5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID88674701
Molecular FormulaC10H13NO7S2
Molecular Weight323.35 g/mol
Exact Mass323.01
IUPAC Name(5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1
InChIInChI=1S/C10H13NO7S2/c1-4(18-20(15,16)17)7-5-3-6(19-2)8(10(13)14)11(5)9(7)12/h4-5,7H,3H2,1-2H3,(H,13,14)(H,15,16,17)/t4-,5+,7-/m0/s1
InChIKeyVZTRVJDFNFLSCN-BFHQHQDPSA-N
XLogP0.08
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88738500
(5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88737956
(5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173425081
(5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70382622
(5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22826377
(5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 163056121
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70543122
[(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium
CID 88749355
(5R,6R)-3-(2-carboxyethenylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54558517
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964
(5R,6S)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22823154

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88674701) is (5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CSC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1.
What is the InChIKey of (5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is VZTRVJDFNFLSCN-BFHQHQDPSA-N. The full InChI is InChI=1S/C10H13NO7S2/c1-4(18-20(15,16)17)7-5-3-6(19-2)8(10(13)14)11(5)9(7)12/h4-5,7H,3H2,1-2H3,(H,13,14)(H,15,16,17)/t4-,5+,7-/m0/s1.
What are the key properties of (5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 88674701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).