methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate

C10H16N4O9S2 — CID 167432346

About methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate

methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate (PubChem CID 167432346) has the molecular formula C10H16N4O9S2 and a molecular weight of 400.39 g/mol. Its IUPAC name is methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate.

Molecular Properties

• Compound Name: methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate
• PubChem CID: 167432346
• Molecular Formula: C10H16N4O9S2
• Molecular Weight: 400.39 g/mol
• Exact Mass: 400.04
• IUPAC Name: methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate
• SMILES: COC(=O)CS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C10H16N4O9S2/c1-22-8(15)5-24(17,18)12-9(11)7-3-2-6-4-13(7)10(16)14(6)23-25(19,20)21/h6-7H,2-5H2,1H3,(H2,11,12)(H,19,20,21)/t6-,7+/m1/s1
• InChIKey: HQAUBZBPCIHZHS-RQJHMYQMSA-N
• XLogP: -2.15
• TPSA: 185.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.39
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate?

The IUPAC name of methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate (CID 167432346) is methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate.

What is the SMILES notation for methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate?

The canonical SMILES for methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate is COC(=O)CS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate?

The InChIKey is HQAUBZBPCIHZHS-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H16N4O9S2/c1-22-8(15)5-24(17,18)12-9(11)7-3-2-6-4-13(7)10(16)14(6)23-25(19,20)21/h6-7H,2-5H2,1H3,(H2,11,12)(H,19,20,21)/t6-,7+/m1/s1.

What are the key properties of methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate?

methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate has a molecular weight of 400.39 g/mol, XLogP of -2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate is sourced from PubChem (CID 167432346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).