(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C11H13NO6S — CID 10755699

IUPAC(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)/C=C/[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C11H13NO6S/c1-6(13)3-4-11(2)9(10(15)16)12-7(14)5-8(12)19(11,17)18/h3-4,8-9H,5H2,1-2H3,(H,15,16)/b4-3+/t8-,9+,11+/m1/s1
InChIKeyYXTACWPFRBTXGO-AIUFEKMASA-N
MW287.29 g/mol
LogP-0.67
Rot. Bonds3

About (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 10755699) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID10755699
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)/C=C/[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C11H13NO6S/c1-6(13)3-4-11(2)9(10(15)16)12-7(14)5-8(12)19(11,17)18/h3-4,8-9H,5H2,1-2H3,(H,15,16)/b4-3+/t8-,9+,11+/m1/s1
InChIKeyYXTACWPFRBTXGO-AIUFEKMASA-N
XLogP-0.67
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 10755699) is (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)/C=C/[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.
What is the InChIKey of (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is YXTACWPFRBTXGO-AIUFEKMASA-N. The full InChI is InChI=1S/C11H13NO6S/c1-6(13)3-4-11(2)9(10(15)16)12-7(14)5-8(12)19(11,17)18/h3-4,8-9H,5H2,1-2H3,(H,15,16)/b4-3+/t8-,9+,11+/m1/s1.
What are the key properties of (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 287.29 g/mol, XLogP of -0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 10755699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).