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

C9H14N4O9S2 — CID 167432372

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

2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetic acid (PubChem CID 167432372) has the molecular formula C9H14N4O9S2 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetic acid
• PubChem CID: 167432372
• Molecular Formula: C9H14N4O9S2
• Molecular Weight: 386.36 g/mol
• Exact Mass: 386.02
• IUPAC Name: 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetic acid
• SMILES: N/C(=N\S(=O)(=O)CC(=O)O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C9H14N4O9S2/c10-8(11-23(17,18)4-7(14)15)6-2-1-5-3-12(6)9(16)13(5)22-24(19,20)21/h5-6H,1-4H2,(H2,10,11)(H,14,15)(H,19,20,21)/t5-,6+/m1/s1
• InChIKey: MBTSWVCRRXGHBG-RITPCOANSA-N
• XLogP: -2.24
• TPSA: 196.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.36
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetic acid (CID 167432372) is 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetic acid.

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

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

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

The InChIKey is MBTSWVCRRXGHBG-RITPCOANSA-N. The full InChI is InChI=1S/C9H14N4O9S2/c10-8(11-23(17,18)4-7(14)15)6-2-1-5-3-12(6)9(16)13(5)22-24(19,20)21/h5-6H,1-4H2,(H2,10,11)(H,14,15)(H,19,20,21)/t5-,6+/m1/s1.

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

2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetic acid has a molecular weight of 386.36 g/mol, XLogP of -2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetic acid is sourced from PubChem (CID 167432372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).