(6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H16BrN3O8S — CID 91428875

IUPAC(6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCON=C(C(=O)CBr)C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12
InChIInChI=1S/C15H16BrN3O8S/c1-6(20)27-4-7-5-28-14-10(13(23)19(14)11(7)15(24)25)17-12(22)9(18-26-2)8(21)3-16/h10,14H,3-5H2,1-2H3,(H,17,22)(H,24,25)/t10?,14-/m0/s1
InChIKeyNIHKZDOTKQWEAL-SBNLOKMTSA-N
MW478.28 g/mol
LogP-0.75
Rot. Bonds8

About (6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91428875) has the molecular formula C15H16BrN3O8S and a molecular weight of 478.28 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID91428875
Molecular FormulaC15H16BrN3O8S
Molecular Weight478.28 g/mol
Exact Mass476.98
IUPAC Name(6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCON=C(C(=O)CBr)C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12
InChIInChI=1S/C15H16BrN3O8S/c1-6(20)27-4-7-5-28-14-10(13(23)19(14)11(7)15(24)25)17-12(22)9(18-26-2)8(21)3-16/h10,14H,3-5H2,1-2H3,(H,17,22)(H,24,25)/t10?,14-/m0/s1
InChIKeyNIHKZDOTKQWEAL-SBNLOKMTSA-N
XLogP-0.75
TPSA151.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.28
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R)-3-acetyloxy-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154410823
(6S,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54386342
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54504442
(6R)-7-[[(2E)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131713963
(6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173418866
(6S,7R)-3-(acetyloxymethyl)-7-(cyclohexanecarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51426355
3-(acetyloxymethyl)-7-[(2-methyl-3-phenylprop-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 72816978
(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56842860
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-dithiolan-2-ylimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54193402
(6R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70626917
(6R,7S)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22819002

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91428875) is (6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)CBr)C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12.
What is the InChIKey of (6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is NIHKZDOTKQWEAL-SBNLOKMTSA-N. The full InChI is InChI=1S/C15H16BrN3O8S/c1-6(20)27-4-7-5-28-14-10(13(23)19(14)11(7)15(24)25)17-12(22)9(18-26-2)8(21)3-16/h10,14H,3-5H2,1-2H3,(H,17,22)(H,24,25)/t10?,14-/m0/s1.
What are the key properties of (6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 478.28 g/mol, XLogP of -0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 91428875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).