sodium;(5R)-3,3-dimethyl-7-oxo-6-[[2-(2-phenoxycarbonylphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride

C23H23N2NaO6S — CID 173435846

About sodium;(5R)-3,3-dimethyl-7-oxo-6-[[2-(2-phenoxycarbonylphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride

sodium;(5R)-3,3-dimethyl-7-oxo-6-[[2-(2-phenoxycarbonylphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride (PubChem CID 173435846) has the molecular formula C23H23N2NaO6S and a molecular weight of 478.50 g/mol. Its IUPAC name is sodium;(5R)-3,3-dimethyl-7-oxo-6-[[2-(2-phenoxycarbonylphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride.

Molecular Properties

• Compound Name: sodium;(5R)-3,3-dimethyl-7-oxo-6-[[2-(2-phenoxycarbonylphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride
• PubChem CID: 173435846
• Molecular Formula: C23H23N2NaO6S
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.12
• IUPAC Name: sodium;(5R)-3,3-dimethyl-7-oxo-6-[[2-(2-phenoxycarbonylphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride
• SMILES: CC1(C)S[C@@H]2C(NC(=O)Cc3ccccc3C(=O)Oc3ccccc3)C(=O)N2C1C(=O)O.[H-].[Na+]
• InChI: InChI=1S/C23H22N2O6S.Na.H/c1-23(2)18(21(28)29)25-19(27)17(20(25)32-23)24-16(26)12-13-8-6-7-11-15(13)22(30)31-14-9-4-3-5-10-14;;/h3-11,17-18,20H,12H2,1-2H3,(H,24,26)(H,28,29);;/q;+1;-1/t17?,18?,20-;;/m1../s1
• InChIKey: PYZSZMPJROQYKU-IVWVRKPFSA-N
• XLogP: -0.80
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(5R)-3,3-dimethyl-7-oxo-6-[[2-(2-phenoxycarbonylphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride?

The IUPAC name of sodium;(5R)-3,3-dimethyl-7-oxo-6-[[2-(2-phenoxycarbonylphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride (CID 173435846) is sodium;(5R)-3,3-dimethyl-7-oxo-6-[[2-(2-phenoxycarbonylphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride.

What is the SMILES notation for sodium;(5R)-3,3-dimethyl-7-oxo-6-[[2-(2-phenoxycarbonylphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride?

The canonical SMILES for sodium;(5R)-3,3-dimethyl-7-oxo-6-[[2-(2-phenoxycarbonylphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride is CC1(C)S[C@@H]2C(NC(=O)Cc3ccccc3C(=O)Oc3ccccc3)C(=O)N2C1C(=O)O.[H-].[Na+].

What is the InChIKey of sodium;(5R)-3,3-dimethyl-7-oxo-6-[[2-(2-phenoxycarbonylphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride?

The InChIKey is PYZSZMPJROQYKU-IVWVRKPFSA-N. The full InChI is InChI=1S/C23H22N2O6S.Na.H/c1-23(2)18(21(28)29)25-19(27)17(20(25)32-23)24-16(26)12-13-8-6-7-11-15(13)22(30)31-14-9-4-3-5-10-14;;/h3-11,17-18,20H,12H2,1-2H3,(H,24,26)(H,28,29);;/q;+1;-1/t17?,18?,20-;;/m1../s1.

What are the key properties of sodium;(5R)-3,3-dimethyl-7-oxo-6-[[2-(2-phenoxycarbonylphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride?

sodium;(5R)-3,3-dimethyl-7-oxo-6-[[2-(2-phenoxycarbonylphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride has a molecular weight of 478.50 g/mol, XLogP of -0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(5R)-3,3-dimethyl-7-oxo-6-[[2-(2-phenoxycarbonylphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride is sourced from PubChem (CID 173435846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).