methyl 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate

C11H18N4O9S2 — CID 167432319

About methyl 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate

methyl 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate (PubChem CID 167432319) has the molecular formula C11H18N4O9S2 and a molecular weight of 414.42 g/mol. Its IUPAC name is methyl 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate
• PubChem CID: 167432319
• Molecular Formula: C11H18N4O9S2
• Molecular Weight: 414.42 g/mol
• Exact Mass: 414.05
• IUPAC Name: methyl 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate
• SMILES: COC(=O)CCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C11H18N4O9S2/c1-23-9(16)4-5-25(18,19)13-10(12)8-3-2-7-6-14(8)11(17)15(7)24-26(20,21)22/h7-8H,2-6H2,1H3,(H2,12,13)(H,20,21,22)/t7-,8+/m1/s1
• InChIKey: LRBOVRLVTRYEOE-SFYZADRCSA-N
• XLogP: -1.76
• TPSA: 185.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.42
LogP ≤ 5	-1.76
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 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate?

The IUPAC name of methyl 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate (CID 167432319) is methyl 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate.

What is the SMILES notation for methyl 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate?

The canonical SMILES for methyl 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate is COC(=O)CCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of methyl 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate?

The InChIKey is LRBOVRLVTRYEOE-SFYZADRCSA-N. The full InChI is InChI=1S/C11H18N4O9S2/c1-23-9(16)4-5-25(18,19)13-10(12)8-3-2-7-6-14(8)11(17)15(7)24-26(20,21)22/h7-8H,2-6H2,1H3,(H2,12,13)(H,20,21,22)/t7-,8+/m1/s1.

What are the key properties of methyl 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate?

methyl 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate has a molecular weight of 414.42 g/mol, XLogP of -1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate is sourced from PubChem (CID 167432319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).