potassium (2S,5R,6R)-6-[(1S)-2-(4-cyanophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H15KN2O5S — CID 70347760

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

potassium (2S,5R,6R)-6-[(1S)-2-(4-cyanophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70347760) has the molecular formula C17H15KN2O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is potassium (2S,5R,6R)-6-[(1S)-2-(4-cyanophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: potassium (2S,5R,6R)-6-[(1S)-2-(4-cyanophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70347760
• Molecular Formula: C17H15KN2O5S
• Molecular Weight: 398.48 g/mol
• Exact Mass: 398.03
• IUPAC Name: potassium (2S,5R,6R)-6-[(1S)-2-(4-cyanophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2[C@H]([C@H](O)C(=O)c3ccc(C#N)cc3)C(=O)N2[C@H]1C(=O)[O-].[K+]
• InChI: InChI=1S/C17H16N2O5S.K/c1-17(2)13(16(23)24)19-14(22)10(15(19)25-17)12(21)11(20)9-5-3-8(7-18)4-6-9;/h3-6,10,12-13,15,21H,1-2H3,(H,23,24);/q;+1/p-1/t10-,12+,13+,15-;/m1./s1
• InChIKey: YNSYHFPRAQHEBB-VGQIFNJYSA-M
• XLogP: -3.47
• TPSA: 121.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.48
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of potassium (2S,5R,6R)-6-[(1S)-2-(4-cyanophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70347760) is potassium (2S,5R,6R)-6-[(1S)-2-(4-cyanophenyl)-1-hydroxy-2-oxoethyl]-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-[(1S)-2-(4-cyanophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for potassium (2S,5R,6R)-6-[(1S)-2-(4-cyanophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H]([C@H](O)C(=O)c3ccc(C#N)cc3)C(=O)N2[C@H]1C(=O)[O-].[K+].

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

The InChIKey is YNSYHFPRAQHEBB-VGQIFNJYSA-M. The full InChI is InChI=1S/C17H16N2O5S.K/c1-17(2)13(16(23)24)19-14(22)10(15(19)25-17)12(21)11(20)9-5-3-8(7-18)4-6-9;/h3-6,10,12-13,15,21H,1-2H3,(H,23,24);/q;+1/p-1/t10-,12+,13+,15-;/m1./s1.

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

potassium (2S,5R,6R)-6-[(1S)-2-(4-cyanophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 398.48 g/mol, XLogP of -3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for potassium (2S,5R,6R)-6-[(1S)-2-(4-cyanophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70347760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).