(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

C15H19N3O10S2 — CID 131713963

About (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

(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 (PubChem CID 131713963) has the molecular formula C15H19N3O10S2 and a molecular weight of 465.46 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 131713963
• Molecular Formula: C15H19N3O10S2
• Molecular Weight: 465.46 g/mol
• Exact Mass: 465.05
• IUPAC Name: (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
• SMILES: COCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OC)C(=O)COS(C)(=O)=O)[C@H]2SC1
• InChI: InChI=1S/C15H19N3O10S2/c1-26-4-7-6-29-14-10(13(21)18(14)11(7)15(22)23)16-12(20)9(17-27-2)8(19)5-28-30(3,24)25/h10,14H,4-6H2,1-3H3,(H,16,20)(H,22,23)/b17-9+/t10?,14-/m1/s1
• InChIKey: BYYZQJRMXBLSFI-OGTHEXOISA-N
• XLogP: -2.08
• TPSA: 177.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.46
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OC)C(=O)COS(C)(=O)=O)[C@H]2SC1.

What is the InChIKey of (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?

The InChIKey is BYYZQJRMXBLSFI-OGTHEXOISA-N. The full InChI is InChI=1S/C15H19N3O10S2/c1-26-4-7-6-29-14-10(13(21)18(14)11(7)15(22)23)16-12(20)9(17-27-2)8(19)5-28-30(3,24)25/h10,14H,4-6H2,1-3H3,(H,16,20)(H,22,23)/b17-9+/t10?,14-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 465.46 g/mol, XLogP of -2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 131713963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).