sodium;(2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate

C20H23N2NaO6S — CID 57369842

About sodium;(2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate

sodium;(2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate (PubChem CID 57369842) has the molecular formula C20H23N2NaO6S and a molecular weight of 442.47 g/mol. Its IUPAC name is sodium;(2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate.

Molecular Properties

• Compound Name: sodium;(2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate
• PubChem CID: 57369842
• Molecular Formula: C20H23N2NaO6S
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.12
• IUPAC Name: sodium;(2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate
• SMILES: CCOc1ccc2ccccc2c1ON[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]
• InChI: InChI=1S/C20H22N2O5S.Na.H2O/c1-4-26-13-10-9-11-7-5-6-8-12(11)15(13)27-21-14-17(23)22-16(19(24)25)20(2,3)28-18(14)22;;/h5-10,14,16,18,21H,4H2,1-3H3,(H,24,25);;1H2/q;+1;/p-1/t14-,16+,18-;;/m1../s1
• InChIKey: AAUCEKQDBNOMNI-JTVCUAELSA-M
• XLogP: -2.52
• TPSA: 122.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate?

The IUPAC name of sodium;(2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate (CID 57369842) is sodium;(2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate.

What is the SMILES notation for sodium;(2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate?

The canonical SMILES for sodium;(2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate is CCOc1ccc2ccccc2c1ON[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+].

What is the InChIKey of sodium;(2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate?

The InChIKey is AAUCEKQDBNOMNI-JTVCUAELSA-M. The full InChI is InChI=1S/C20H22N2O5S.Na.H2O/c1-4-26-13-10-9-11-7-5-6-8-12(11)15(13)27-21-14-17(23)22-16(19(24)25)20(2,3)28-18(14)22;;/h5-10,14,16,18,21H,4H2,1-3H3,(H,24,25);;1H2/q;+1;/p-1/t14-,16+,18-;;/m1../s1.

What are the key properties of sodium;(2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate?

sodium;(2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate has a molecular weight of 442.47 g/mol, XLogP of -2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate is sourced from PubChem (CID 57369842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).