tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H28N2O8S — CID 10367875

IUPACtert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCOC1C(C)=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIInChI=1S/C22H28N2O8S/c1-6-30-21-13(2)17(20(27)32-22(3,4)5)24-18(26)16(19(24)33(21,28)29)23-15(25)12-31-14-10-8-7-9-11-14/h7-11,16,19,21H,6,12H2,1-5H3,(H,23,25)/t16-,19-,21?/m1/s1
InChIKeyFPMKKFNHYPGLDD-HDLPQAOFSA-N
MW480.54 g/mol
LogP1.13
Rot. Bonds7

About tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10367875) has the molecular formula C22H28N2O8S and a molecular weight of 480.54 g/mol. Its IUPAC name is tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID10367875
Molecular FormulaC22H28N2O8S
Molecular Weight480.54 g/mol
Exact Mass480.16
IUPAC Nametert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCOC1C(C)=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIInChI=1S/C22H28N2O8S/c1-6-30-21-13(2)17(20(27)32-22(3,4)5)24-18(26)16(19(24)33(21,28)29)23-15(25)12-31-14-10-8-7-9-11-14/h7-11,16,19,21H,6,12H2,1-5H3,(H,23,25)/t16-,19-,21?/m1/s1
InChIKeyFPMKKFNHYPGLDD-HDLPQAOFSA-N
XLogP1.13
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (6S)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22821363
tert-butyl (6R,7R)-7-[[2-[3,5-bis[2-[[(6R,7R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethoxy]phenoxy]acetyl]amino]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10510471
[(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium
CID 88802327
tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 54462129
sodium (6S,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23710935
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516034
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57051575
tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57099854
3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13228420
(6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13228421
methyl (5R,6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548710
sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23670465

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10367875) is tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC1C(C)=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O.
What is the InChIKey of tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is FPMKKFNHYPGLDD-HDLPQAOFSA-N. The full InChI is InChI=1S/C22H28N2O8S/c1-6-30-21-13(2)17(20(27)32-22(3,4)5)24-18(26)16(19(24)33(21,28)29)23-15(25)12-31-14-10-8-7-9-11-14/h7-11,16,19,21H,6,12H2,1-5H3,(H,23,25)/t16-,19-,21?/m1/s1.
What are the key properties of tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10367875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).