2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H25N3O8S — CID 54422491

IUPAC2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OC(C)(C)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)C(=[N+]=[N-])[S@](=O)[C@@H]12
InChIInChI=1S/C19H25N3O8S/c1-9-12(16(25)28-8-29-17(26)18(3,4)5)22-14(24)11(19(6,7)30-10(2)23)15(22)31(27)13(9)21-20/h11,15H,8H2,1-7H3/t11-,15-,31-/m0/s1
InChIKeyWBUBSXBLNWPAMI-OMDZGXMTSA-N
MW455.49 g/mol
LogP0.87
Rot. Bonds5

About 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54422491) has the molecular formula C19H25N3O8S and a molecular weight of 455.49 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54422491
Molecular FormulaC19H25N3O8S
Molecular Weight455.49 g/mol
Exact Mass455.14
IUPAC Name2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OC(C)(C)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)C(=[N+]=[N-])[S@](=O)[C@@H]12
InChIInChI=1S/C19H25N3O8S/c1-9-12(16(25)28-8-29-17(26)18(3,4)5)22-14(24)11(19(6,7)30-10(2)23)15(22)31(27)13(9)21-20/h11,15H,8H2,1-7H3/t11-,15-,31-/m0/s1
InChIKeyWBUBSXBLNWPAMI-OMDZGXMTSA-N
XLogP0.87
TPSA152.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54422491) is 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OC(C)(C)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)C(=[N+]=[N-])[S@](=O)[C@@H]12.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is WBUBSXBLNWPAMI-OMDZGXMTSA-N. The full InChI is InChI=1S/C19H25N3O8S/c1-9-12(16(25)28-8-29-17(26)18(3,4)5)22-14(24)11(19(6,7)30-10(2)23)15(22)31(27)13(9)21-20/h11,15H,8H2,1-7H3/t11-,15-,31-/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54422491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).