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

C16H17KN2O5S — CID 70348022

About potassium (2S,5R,6R)-6-[(1S)-2-(4-aminophenyl)-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-aminophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70348022) has the molecular formula C16H17KN2O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is potassium (2S,5R,6R)-6-[(1S)-2-(4-aminophenyl)-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-aminophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70348022
• Molecular Formula: C16H17KN2O5S
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.05
• IUPAC Name: potassium (2S,5R,6R)-6-[(1S)-2-(4-aminophenyl)-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(N)cc3)C(=O)N2[C@H]1C(=O)[O-].[K+]
• InChI: InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(22)23)18-13(21)9(14(18)24-16)11(20)10(19)7-3-5-8(17)6-4-7;/h3-6,9,11-12,14,20H,17H2,1-2H3,(H,22,23);/q;+1/p-1/t9-,11+,12+,14-;/m1./s1
• InChIKey: ZXZGEAALGDYZFD-SJJVHYSZSA-M
• XLogP: -3.76
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	-3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium (2S,5R,6R)-6-[(1S)-2-(4-aminophenyl)-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-aminophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70348022) is potassium (2S,5R,6R)-6-[(1S)-2-(4-aminophenyl)-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-aminophenyl)-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-aminophenyl)-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(N)cc3)C(=O)N2[C@H]1C(=O)[O-].[K+].

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

The InChIKey is ZXZGEAALGDYZFD-SJJVHYSZSA-M. The full InChI is InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(22)23)18-13(21)9(14(18)24-16)11(20)10(19)7-3-5-8(17)6-4-7;/h3-6,9,11-12,14,20H,17H2,1-2H3,(H,22,23);/q;+1/p-1/t9-,11+,12+,14-;/m1./s1.

What are the key properties of potassium (2S,5R,6R)-6-[(1S)-2-(4-aminophenyl)-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-aminophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 388.49 g/mol, XLogP of -3.76, 4 rotatable bonds, 2 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-aminophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70348022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).