(2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid

C16H21NO8S — CID 88699295

IUPAC(2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid
SMILESCC(=O)C=C1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.CC(C)(C(=O)O)C1OO1
InChIInChI=1S/C11H13NO4S.C5H8O4/c1-5(13)4-6-8(14)12-7(10(15)16)11(2,3)17-9(6)12;1-5(2,3(6)7)4-8-9-4/h4,7,9H,1-3H3,(H,15,16);4H,1-2H3,(H,6,7)/t7-,9+;/m0./s1
InChIKeyDJRDGBZASUDSLE-DKXTVVGFSA-N
MW387.41 g/mol
LogP1.03
Rot. Bonds4

About (2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid

(2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid (PubChem CID 88699295) has the molecular formula C16H21NO8S and a molecular weight of 387.41 g/mol. Its IUPAC name is (2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid
PubChem CID88699295
Molecular FormulaC16H21NO8S
Molecular Weight387.41 g/mol
Exact Mass387.10
IUPAC Name(2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid
SMILESCC(=O)C=C1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.CC(C)(C(=O)O)C1OO1
InChIInChI=1S/C11H13NO4S.C5H8O4/c1-5(13)4-6-8(14)12-7(10(15)16)11(2,3)17-9(6)12;1-5(2,3(6)7)4-8-9-4/h4,7,9H,1-3H3,(H,15,16);4H,1-2H3,(H,6,7)/t7-,9+;/m0./s1
InChIKeyDJRDGBZASUDSLE-DKXTVVGFSA-N
XLogP1.03
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid?
The IUPAC name of (2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid (CID 88699295) is (2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for (2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid?
The canonical SMILES for (2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid is CC(=O)C=C1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.CC(C)(C(=O)O)C1OO1.
What is the InChIKey of (2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid?
The InChIKey is DJRDGBZASUDSLE-DKXTVVGFSA-N. The full InChI is InChI=1S/C11H13NO4S.C5H8O4/c1-5(13)4-6-8(14)12-7(10(15)16)11(2,3)17-9(6)12;1-5(2,3(6)7)4-8-9-4/h4,7,9H,1-3H3,(H,15,16);4H,1-2H3,(H,6,7)/t7-,9+;/m0./s1.
What are the key properties of (2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid?
(2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid has a molecular weight of 387.41 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-(dioxiran-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 88699295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).