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

C17H18KNO6S — CID 70348128

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

potassium (2S,5R,6R)-6-[1-hydroxy-2-(4-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70348128) has the molecular formula C17H18KNO6S and a molecular weight of 403.50 g/mol. Its IUPAC name is potassium (2S,5R,6R)-6-[1-hydroxy-2-(4-methoxyphenyl)-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-[1-hydroxy-2-(4-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70348128
• Molecular Formula: C17H18KNO6S
• Molecular Weight: 403.50 g/mol
• Exact Mass: 403.05
• IUPAC Name: potassium (2S,5R,6R)-6-[1-hydroxy-2-(4-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COc1ccc(C(=O)C(O)[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])cc1.[K+]
• InChI: InChI=1S/C17H19NO6S.K/c1-17(2)13(16(22)23)18-14(21)10(15(18)25-17)12(20)11(19)8-4-6-9(24-3)7-5-8;/h4-7,10,12-13,15,20H,1-3H3,(H,22,23);/q;+1/p-1/t10-,12?,13+,15-;/m1./s1
• InChIKey: HAHRARBIOVZEPY-RIPDLFFDSA-M
• XLogP: -3.33
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.50
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of potassium (2S,5R,6R)-6-[1-hydroxy-2-(4-methoxyphenyl)-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-[1-hydroxy-2-(4-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70348128) is potassium (2S,5R,6R)-6-[1-hydroxy-2-(4-methoxyphenyl)-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-[1-hydroxy-2-(4-methoxyphenyl)-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-[1-hydroxy-2-(4-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COc1ccc(C(=O)C(O)[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])cc1.[K+].

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

The InChIKey is HAHRARBIOVZEPY-RIPDLFFDSA-M. The full InChI is InChI=1S/C17H19NO6S.K/c1-17(2)13(16(22)23)18-14(21)10(15(18)25-17)12(20)11(19)8-4-6-9(24-3)7-5-8;/h4-7,10,12-13,15,20H,1-3H3,(H,22,23);/q;+1/p-1/t10-,12?,13+,15-;/m1./s1.

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

potassium (2S,5R,6R)-6-[1-hydroxy-2-(4-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 403.50 g/mol, XLogP of -3.33, 5 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-[1-hydroxy-2-(4-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70348128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).