potassium (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H24KN3O7S — CID 70464292

About potassium (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

potassium (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70464292) has the molecular formula C21H24KN3O7S and a molecular weight of 501.60 g/mol. Its IUPAC name is potassium (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: potassium (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70464292
• Molecular Formula: C21H24KN3O7S
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.10
• IUPAC Name: potassium (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COC(=O)/C=C(\C)NC(C(=O)NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccc(O)cc1.[K+]
• InChI: InChI=1S/C21H25N3O7S.K/c1-10(9-13(26)31-4)22-14(11-5-7-12(25)8-6-11)17(27)23-15-18(28)24-16(20(29)30)21(2,3)32-19(15)24;/h5-9,14-16,19,22,25H,1-4H3,(H,23,27)(H,29,30);/q;+1/p-1/b10-9+;/t14?,15?,16-,19+;/m0./s1
• InChIKey: RTXNNYKHEMBZEC-FOHJBXHQSA-M
• XLogP: -3.60
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of potassium (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70464292) is potassium (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]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)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for potassium (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)/C=C(\C)NC(C(=O)NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccc(O)cc1.[K+].

What is the InChIKey of potassium (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is RTXNNYKHEMBZEC-FOHJBXHQSA-M. The full InChI is InChI=1S/C21H25N3O7S.K/c1-10(9-13(26)31-4)22-14(11-5-7-12(25)8-6-11)17(27)23-15-18(28)24-16(20(29)30)21(2,3)32-19(15)24;/h5-9,14-16,19,22,25H,1-4H3,(H,23,27)(H,29,30);/q;+1/p-1/b10-9+;/t14?,15?,16-,19+;/m0./s1.

What are the key properties of potassium (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

potassium (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 501.60 g/mol, XLogP of -3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70464292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).