2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate

C22H21NO7S — CID 10836965

IUPAC2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@]1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)CC2S1(=O)=O
InChIInChI=1S/C22H21NO7S/c1-22(21(26)29-2)19(23-16(24)13-17(23)31(22,27)28)20(25)30-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,17-19H,13H2,1-2H3/t17?,19-,22+/m0/s1
InChIKeyAFGZAPSKIZKATB-BRPLTFKJSA-N
MW443.48 g/mol
LogP1.61
Rot. Bonds5

About 2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate

2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate (PubChem CID 10836965) has the molecular formula C22H21NO7S and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
PubChem CID10836965
Molecular FormulaC22H21NO7S
Molecular Weight443.48 g/mol
Exact Mass443.10
IUPAC Name2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@]1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)CC2S1(=O)=O
InChIInChI=1S/C22H21NO7S/c1-22(21(26)29-2)19(23-16(24)13-17(23)31(22,27)28)20(25)30-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,17-19H,13H2,1-2H3/t17?,19-,22+/m0/s1
InChIKeyAFGZAPSKIZKATB-BRPLTFKJSA-N
XLogP1.61
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate with MolForge

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Related Compounds

benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70530749
benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57097365
benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430724
benzhydryl (2S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135001844
benzhydryl (2R,5S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 133109033
benzhydryl (2S,3R,5S)-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 68582291
benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate
CID 19038879
benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate
CID 11103114
2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 70480624
2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid
CID 4966525
benzhydryl 3,3-dimethylaziridine-2-carboxylate
CID 162933415
3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4965531

Frequently Asked Questions

What is the IUPAC name of 2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate (CID 10836965) is 2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate is COC(=O)[C@@]1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)CC2S1(=O)=O.
What is the InChIKey of 2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The InChIKey is AFGZAPSKIZKATB-BRPLTFKJSA-N. The full InChI is InChI=1S/C22H21NO7S/c1-22(21(26)29-2)19(23-16(24)13-17(23)31(22,27)28)20(25)30-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,17-19H,13H2,1-2H3/t17?,19-,22+/m0/s1.
What are the key properties of 2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate has a molecular weight of 443.48 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate is sourced from PubChem (CID 10836965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).