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

C13H17NO4S — CID 18597478

IUPAC(2S,5R,6E)-3,3-dimethyl-6-(3-methyl-2-oxobutylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)C(=O)/C=C1\C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C13H17NO4S/c1-6(2)8(15)5-7-10(16)14-9(12(17)18)13(3,4)19-11(7)14/h5-6,9,11H,1-4H3,(H,17,18)/b7-5+/t9-,11+/m0/s1
InChIKeyMLBJSBWKCQVBIX-ACFJMREFSA-N
MW283.35 g/mol
LogP1.28
Rot. Bonds3

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

(2S,5R,6E)-3,3-dimethyl-6-(3-methyl-2-oxobutylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 18597478) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S,5R,6E)-3,3-dimethyl-6-(3-methyl-2-oxobutylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6E)-3,3-dimethyl-6-(3-methyl-2-oxobutylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID18597478
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2S,5R,6E)-3,3-dimethyl-6-(3-methyl-2-oxobutylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)C(=O)/C=C1\C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C13H17NO4S/c1-6(2)8(15)5-7-10(16)14-9(12(17)18)13(3,4)19-11(7)14/h5-6,9,11H,1-4H3,(H,17,18)/b7-5+/t9-,11+/m0/s1
InChIKeyMLBJSBWKCQVBIX-ACFJMREFSA-N
XLogP1.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6E)-3,3-dimethyl-6-(3-methyl-2-oxobutylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6E)-3,3-dimethyl-6-(3-methyl-2-oxobutylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 18597478) is (2S,5R,6E)-3,3-dimethyl-6-(3-methyl-2-oxobutylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6E)-3,3-dimethyl-6-(3-methyl-2-oxobutylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6E)-3,3-dimethyl-6-(3-methyl-2-oxobutylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)C(=O)/C=C1\C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.
What is the InChIKey of (2S,5R,6E)-3,3-dimethyl-6-(3-methyl-2-oxobutylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is MLBJSBWKCQVBIX-ACFJMREFSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-6(2)8(15)5-7-10(16)14-9(12(17)18)13(3,4)19-11(7)14/h5-6,9,11H,1-4H3,(H,17,18)/b7-5+/t9-,11+/m0/s1.
What are the key properties of (2S,5R,6E)-3,3-dimethyl-6-(3-methyl-2-oxobutylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6E)-3,3-dimethyl-6-(3-methyl-2-oxobutylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6E)-3,3-dimethyl-6-(3-methyl-2-oxobutylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 18597478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).