(2S,5R,6R)-3,3-dimethyl-7-oxo-6-propan-2-yloxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C11H17NO4S — CID 22823746

IUPAC(2S,5R,6R)-3,3-dimethyl-7-oxo-6-propan-2-yloxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)O[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C11H17NO4S/c1-5(2)16-6-8(13)12-7(10(14)15)11(3,4)17-9(6)12/h5-7,9H,1-4H3,(H,14,15)/t6-,7+,9-/m1/s1
InChIKeyAETSJJZYBFNTPP-BKPPORCPSA-N
MW259.33 g/mol
LogP0.93
Rot. Bonds3

About (2S,5R,6R)-3,3-dimethyl-7-oxo-6-propan-2-yloxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-propan-2-yloxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22823746) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-propan-2-yloxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-7-oxo-6-propan-2-yloxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22823746
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name(2S,5R,6R)-3,3-dimethyl-7-oxo-6-propan-2-yloxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)O[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C11H17NO4S/c1-5(2)16-6-8(13)12-7(10(14)15)11(3,4)17-9(6)12/h5-7,9H,1-4H3,(H,14,15)/t6-,7+,9-/m1/s1
InChIKeyAETSJJZYBFNTPP-BKPPORCPSA-N
XLogP0.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-propan-2-yloxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-propan-2-yloxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22823746) is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-propan-2-yloxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-propan-2-yloxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-propan-2-yloxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)O[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-propan-2-yloxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is AETSJJZYBFNTPP-BKPPORCPSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-5(2)16-6-8(13)12-7(10(14)15)11(3,4)17-9(6)12/h5-7,9H,1-4H3,(H,14,15)/t6-,7+,9-/m1/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-propan-2-yloxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-propan-2-yloxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-propan-2-yloxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22823746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).