(2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H21NO7S — CID 54491493

IUPAC(2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)OC[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C(C)(C)[C@]2(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H21NO7S/c1-11(20)26-10-13-14(21)19-15(13)27(24,25)17(2,3)18(19,16(22)23)9-12-7-5-4-6-8-12/h4-8,13,15H,9-10H2,1-3H3,(H,22,23)/t13-,15-,18+/m1/s1
InChIKeyXWAUHXTUMJJZKZ-SIIHOXLZSA-N
MW395.43 g/mol
LogP0.61
Rot. Bonds5

About (2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54491493) has the molecular formula C18H21NO7S and a molecular weight of 395.43 g/mol. Its IUPAC name is (2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54491493
Molecular FormulaC18H21NO7S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name(2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)OC[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C(C)(C)[C@]2(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H21NO7S/c1-11(20)26-10-13-14(21)19-15(13)27(24,25)17(2,3)18(19,16(22)23)9-12-7-5-4-6-8-12/h4-8,13,15H,9-10H2,1-3H3,(H,22,23)/t13-,15-,18+/m1/s1
InChIKeyXWAUHXTUMJJZKZ-SIIHOXLZSA-N
XLogP0.61
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54491493) is (2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)OC[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C(C)(C)[C@]2(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XWAUHXTUMJJZKZ-SIIHOXLZSA-N. The full InChI is InChI=1S/C18H21NO7S/c1-11(20)26-10-13-14(21)19-15(13)27(24,25)17(2,3)18(19,16(22)23)9-12-7-5-4-6-8-12/h4-8,13,15H,9-10H2,1-3H3,(H,22,23)/t13-,15-,18+/m1/s1.
What are the key properties of (2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 395.43 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54491493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).