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

C10H12N2O6S — CID 91222477

IUPAC(2S,5R)-6-(2-amino-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)C(=CC(N)=O)[C@H]2S1(=O)=O
InChIInChI=1S/C10H12N2O6S/c1-10(2)6(9(15)16)12-7(14)4(3-5(11)13)8(12)19(10,17)18/h3,6,8H,1-2H3,(H2,11,13)(H,15,16)/t6-,8+/m0/s1
InChIKeyFSABBRFDLUSSOK-POYBYMJQSA-N
MW288.28 g/mol
LogP-1.77
Rot. Bonds2

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

(2S,5R)-6-(2-amino-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 91222477) has the molecular formula C10H12N2O6S and a molecular weight of 288.28 g/mol. Its IUPAC name is (2S,5R)-6-(2-amino-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-6-(2-amino-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID91222477
Molecular FormulaC10H12N2O6S
Molecular Weight288.28 g/mol
Exact Mass288.04
IUPAC Name(2S,5R)-6-(2-amino-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)C(=CC(N)=O)[C@H]2S1(=O)=O
InChIInChI=1S/C10H12N2O6S/c1-10(2)6(9(15)16)12-7(14)4(3-5(11)13)8(12)19(10,17)18/h3,6,8H,1-2H3,(H2,11,13)(H,15,16)/t6-,8+/m0/s1
InChIKeyFSABBRFDLUSSOK-POYBYMJQSA-N
XLogP-1.77
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 5-1.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70481788
methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11723341
(2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 100983751
(2S,6Z)-3,3-dimethyl-6-[(4-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928322
(2S,5R,6Z)-6-[(4-acetyl-2-pyridinyl)methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928108
(2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91398275
(2S,5S,6Z)-3,3-dimethyl-4,4,7-trioxo-6-[(5-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59142421
(2S,5R,6Z)-6-[[3-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624689
(2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624480
(2S,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 91931141
(2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(5-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624765
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91242876

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-(2-amino-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-6-(2-amino-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 91222477) is (2S,5R)-6-(2-amino-2-oxoethylidene)-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)-6-(2-amino-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-6-(2-amino-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)[C@H](C(=O)O)N2C(=O)C(=CC(N)=O)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R)-6-(2-amino-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is FSABBRFDLUSSOK-POYBYMJQSA-N. The full InChI is InChI=1S/C10H12N2O6S/c1-10(2)6(9(15)16)12-7(14)4(3-5(11)13)8(12)19(10,17)18/h3,6,8H,1-2H3,(H2,11,13)(H,15,16)/t6-,8+/m0/s1.
What are the key properties of (2S,5R)-6-(2-amino-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-6-(2-amino-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 288.28 g/mol, XLogP of -1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-(2-amino-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 91222477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).