potassium (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C16H16KN5O4S — CID 71587048

About potassium (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

potassium (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 71587048) has the molecular formula C16H16KN5O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is potassium (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: potassium (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 71587048
• Molecular Formula: C16H16KN5O4S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.06
• IUPAC Name: potassium (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=[N+]=[N-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+]
• InChI: InChI=1S/C16H17N5O4S.K/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8;/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1
• InChIKey: BNCKHYBJSCFJOI-YWUHCJSESA-M
• XLogP: -2.66
• TPSA: 138.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	-2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of potassium (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 71587048) is potassium (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for potassium (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for potassium (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=[N+]=[N-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+].

What is the InChIKey of potassium (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is BNCKHYBJSCFJOI-YWUHCJSESA-M. The full InChI is InChI=1S/C16H17N5O4S.K/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8;/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1.

What are the key properties of potassium (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

potassium (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 413.50 g/mol, XLogP of -2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for potassium (2S,5R,6R)-6-[[(2R)-2-azido-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 71587048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).