tert-butyl (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H30N6O5S2 — CID 131711865

About tert-butyl (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131711865) has the molecular formula C20H30N6O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is tert-butyl (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131711865
• Molecular Formula: C20H30N6O5S2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.17
• IUPAC Name: tert-butyl (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)CCC(Sc1nn[nH]n1)C1=C(C(=O)OC(C)(C)C)N2C(=O)C(N)[C@H]2SC1
• InChI: InChI=1S/C20H30N6O5S2/c1-19(2,3)30-12(27)8-7-11(33-18-22-24-25-23-18)10-9-32-16-13(21)15(28)26(16)14(10)17(29)31-20(4,5)6/h11,13,16H,7-9,21H2,1-6H3,(H,22,23,24,25)/t11?,13?,16-/m1/s1
• InChIKey: DODKCBGNEJZSSD-IJGSQOGDSA-N
• XLogP: 1.62
• TPSA: 153.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131711865) is tert-butyl (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)CCC(Sc1nn[nH]n1)C1=C(C(=O)OC(C)(C)C)N2C(=O)C(N)[C@H]2SC1.

What is the InChIKey of tert-butyl (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DODKCBGNEJZSSD-IJGSQOGDSA-N. The full InChI is InChI=1S/C20H30N6O5S2/c1-19(2,3)30-12(27)8-7-11(33-18-22-24-25-23-18)10-9-32-16-13(21)15(28)26(16)14(10)17(29)31-20(4,5)6/h11,13,16H,7-9,21H2,1-6H3,(H,22,23,24,25)/t11?,13?,16-/m1/s1.

What are the key properties of tert-butyl (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131711865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).