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

C17H18KNO5S — CID 70347816

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

potassium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70347816) has the molecular formula C17H18KNO5S and a molecular weight of 387.50 g/mol. Its IUPAC name is potassium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-3-phenylpropyl]-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)-1-hydroxy-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70347816
• Molecular Formula: C17H18KNO5S
• Molecular Weight: 387.50 g/mol
• Exact Mass: 387.05
• IUPAC Name: potassium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-3-phenylpropyl]-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)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+]
• InChI: InChI=1S/C17H19NO5S.K/c1-17(2)13(16(22)23)18-14(21)11(15(18)24-17)12(20)10(19)8-9-6-4-3-5-7-9;/h3-7,11-13,15,20H,8H2,1-2H3,(H,22,23);/q;+1/p-1/t11-,12-,13+,15-;/m1./s1
• InChIKey: JKNHECPGORSBHM-NAKHHJIESA-M
• XLogP: -3.41
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.50
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of potassium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-3-phenylpropyl]-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)-1-hydroxy-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70347816) is potassium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-3-phenylpropyl]-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)-1-hydroxy-2-oxo-3-phenylpropyl]-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)-1-hydroxy-2-oxo-3-phenylpropyl]-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)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+].

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

The InChIKey is JKNHECPGORSBHM-NAKHHJIESA-M. The full InChI is InChI=1S/C17H19NO5S.K/c1-17(2)13(16(22)23)18-14(21)11(15(18)24-17)12(20)10(19)8-9-6-4-3-5-7-9;/h3-7,11-13,15,20H,8H2,1-2H3,(H,22,23);/q;+1/p-1/t11-,12-,13+,15-;/m1./s1.

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

potassium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 387.50 g/mol, XLogP of -3.41, 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-[(1S)-1-hydroxy-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70347816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).