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

C20H22N2O5S — CID 126963572

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

(2R,5S,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 126963572) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (2R,5S,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5S,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 126963572
• Molecular Formula: C20H22N2O5S
• Molecular Weight: 402.47 g/mol
• Exact Mass: 402.12
• IUPAC Name: (2R,5S,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CCOc1ccc2ccccc2c1ON[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O
• InChI: InChI=1S/C20H22N2O5S/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)/t14-,16-,18+/m1/s1
• InChIKey: IREVZOQXZBDENN-KYJSFNMBSA-N
• XLogP: 2.64
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,5S,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 126963572) is (2R,5S,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

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

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

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

The InChIKey is IREVZOQXZBDENN-KYJSFNMBSA-N. The full InChI is InChI=1S/C20H22N2O5S/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)/t14-,16-,18+/m1/s1.

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

(2R,5S,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 402.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R)-6-[(2-ethoxynaphthalen-1-yl)oxyamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 126963572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).