potassium (3R,5S,6R)-3-(acetyloxymethyl)-6-[(5-amino-5-carboxypentanoyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C16H22KN3O8S — CID 70525326

About potassium (3R,5S,6R)-3-(acetyloxymethyl)-6-[(5-amino-5-carboxypentanoyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

potassium (3R,5S,6R)-3-(acetyloxymethyl)-6-[(5-amino-5-carboxypentanoyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70525326) has the molecular formula C16H22KN3O8S and a molecular weight of 455.53 g/mol. Its IUPAC name is potassium (3R,5S,6R)-3-(acetyloxymethyl)-6-[(5-amino-5-carboxypentanoyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: potassium (3R,5S,6R)-3-(acetyloxymethyl)-6-[(5-amino-5-carboxypentanoyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70525326
• Molecular Formula: C16H22KN3O8S
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.08
• IUPAC Name: potassium (3R,5S,6R)-3-(acetyloxymethyl)-6-[(5-amino-5-carboxypentanoyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(=O)OC[C@]1(C)S[C@H]2[C@H](NC(=O)CCCC(N)C(=O)O)C(=O)N2C1C(=O)[O-].[K+]
• InChI: InChI=1S/C16H23N3O8S.K/c1-7(20)27-6-16(2)11(15(25)26)19-12(22)10(13(19)28-16)18-9(21)5-3-4-8(17)14(23)24;/h8,10-11,13H,3-6,17H2,1-2H3,(H,18,21)(H,23,24)(H,25,26);/q;+1/p-1/t8?,10-,11?,13+,16+;/m1./s1
• InChIKey: PPBXJKCANOVICW-CEVPMIMLSA-M
• XLogP: -5.59
• TPSA: 179.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	-5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of potassium (3R,5S,6R)-3-(acetyloxymethyl)-6-[(5-amino-5-carboxypentanoyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of potassium (3R,5S,6R)-3-(acetyloxymethyl)-6-[(5-amino-5-carboxypentanoyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70525326) is potassium (3R,5S,6R)-3-(acetyloxymethyl)-6-[(5-amino-5-carboxypentanoyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for potassium (3R,5S,6R)-3-(acetyloxymethyl)-6-[(5-amino-5-carboxypentanoyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for potassium (3R,5S,6R)-3-(acetyloxymethyl)-6-[(5-amino-5-carboxypentanoyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)OC[C@]1(C)S[C@H]2[C@H](NC(=O)CCCC(N)C(=O)O)C(=O)N2C1C(=O)[O-].[K+].

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

The InChIKey is PPBXJKCANOVICW-CEVPMIMLSA-M. The full InChI is InChI=1S/C16H23N3O8S.K/c1-7(20)27-6-16(2)11(15(25)26)19-12(22)10(13(19)28-16)18-9(21)5-3-4-8(17)14(23)24;/h8,10-11,13H,3-6,17H2,1-2H3,(H,18,21)(H,23,24)(H,25,26);/q;+1/p-1/t8?,10-,11?,13+,16+;/m1./s1.

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

potassium (3R,5S,6R)-3-(acetyloxymethyl)-6-[(5-amino-5-carboxypentanoyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 455.53 g/mol, XLogP of -5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium (3R,5S,6R)-3-(acetyloxymethyl)-6-[(5-amino-5-carboxypentanoyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70525326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).