benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C20H26N2O7S — CID 70469754

IUPACbenzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCN(C)CC(=O)OC[C@@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C20H26N2O7S/c1-20(2)16(19(25)29-11-13-8-6-5-7-9-13)22-17(24)14(18(22)30(20,26)27)12-28-15(23)10-21(3)4/h5-9,14,16,18H,10-12H2,1-4H3/t14-,16+,18-/m1/s1
InChIKeyMKWDAUCEHIMGGR-UWWQBHOKSA-N
MW438.50 g/mol
LogP0.19
Rot. Bonds7

About benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70469754) has the molecular formula C20H26N2O7S and a molecular weight of 438.50 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70469754
Molecular FormulaC20H26N2O7S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Namebenzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCN(C)CC(=O)OC[C@@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C20H26N2O7S/c1-20(2)16(19(25)29-11-13-8-6-5-7-9-13)22-17(24)14(18(22)30(20,26)27)12-28-15(23)10-21(3)4/h5-9,14,16,18H,10-12H2,1-4H3/t14-,16+,18-/m1/s1
InChIKeyMKWDAUCEHIMGGR-UWWQBHOKSA-N
XLogP0.19
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

benzyl (2S,5R,6R)-6-(chloromethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22823750
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88688914
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70469221
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylaminomethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13270147
benzyl (2S,5R,6R)-3,3,6-trimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70512655
benzyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566073
(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10093822
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70464246
acetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70469983
benzyl (2S,5R)-6-(bromomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430740
(2S,5R,6S)-6-[amino(phenylmethoxy)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70465558
benzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88683489

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70469754) is benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CN(C)CC(=O)OC[C@@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12.
What is the InChIKey of benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MKWDAUCEHIMGGR-UWWQBHOKSA-N. The full InChI is InChI=1S/C20H26N2O7S/c1-20(2)16(19(25)29-11-13-8-6-5-7-9-13)22-17(24)14(18(22)30(20,26)27)12-28-15(23)10-21(3)4/h5-9,14,16,18H,10-12H2,1-4H3/t14-,16+,18-/m1/s1.
What are the key properties of benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 438.50 g/mol, XLogP of 0.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70469754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).