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

C17H21N2NaO6S — CID 173446116

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

sodium;hydride;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 173446116) has the molecular formula C17H21N2NaO6S and a molecular weight of 404.42 g/mol. Its IUPAC name is sodium;hydride;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: sodium;hydride;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 173446116
• Molecular Formula: C17H21N2NaO6S
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.10
• IUPAC Name: sodium;hydride;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)COc2ccccc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.[H-].[Na+]
• InChI: InChI=1S/C17H20N2O6S.Na.H/c1-16(2)12(13(21)22)19-14(23)17(24-3,15(19)26-16)18-11(20)9-25-10-7-5-4-6-8-10;;/h4-8,12,15H,9H2,1-3H3,(H,18,20)(H,21,22);;/q;+1;-1/t12-,15+,17-;;/m0../s1
• InChIKey: SFKPIGZVPBCKRH-JHXKUPNQSA-N
• XLogP: -2.21
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.42
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of sodium;hydride;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 173446116) is sodium;hydride;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

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

The canonical SMILES for sodium;hydride;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CO[C@@]1(NC(=O)COc2ccccc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.[H-].[Na+].

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

The InChIKey is SFKPIGZVPBCKRH-JHXKUPNQSA-N. The full InChI is InChI=1S/C17H20N2O6S.Na.H/c1-16(2)12(13(21)22)19-14(23)17(24-3,15(19)26-16)18-11(20)9-25-10-7-5-4-6-8-10;;/h4-8,12,15H,9H2,1-3H3,(H,18,20)(H,21,22);;/q;+1;-1/t12-,15+,17-;;/m0../s1.

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

sodium;hydride;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 404.42 g/mol, XLogP of -2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;hydride;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 173446116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).