(6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

C12H16N2O4S — CID 18594536

IUPAC(6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESC=C1CS[C@H]2C(NC(=O)CCC)C(=O)N2C1C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-3-4-7(15)13-8-10(16)14-9(12(17)18)6(2)5-19-11(8)14/h8-9,11H,2-5H2,1H3,(H,13,15)(H,17,18)/t8?,9?,11-/m0/s1
InChIKeyRGMJQZFKOCFKMX-AMUVOQDHSA-N
MW284.34 g/mol
LogP0.20
Rot. Bonds4

About (6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

(6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 18594536) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
PubChem CID18594536
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESC=C1CS[C@H]2C(NC(=O)CCC)C(=O)N2C1C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-3-4-7(15)13-8-10(16)14-9(12(17)18)6(2)5-19-11(8)14/h8-9,11H,2-5H2,1H3,(H,13,15)(H,17,18)/t8?,9?,11-/m0/s1
InChIKeyRGMJQZFKOCFKMX-AMUVOQDHSA-N
XLogP0.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid with MolForge

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Related Compounds

(6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 18594532
(2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 125277641
(2S,6R,7R)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 67588499
(2R,6S,7R)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 70631762
(6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 54020590
N-[(6S)-3-methylidene-8-oxo-2-(pyrrolidine-1-carbonyl)-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide
CID 70631388
(4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 10671346
1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 67821488
(4-nitrophenyl)methyl (2R,6R,7R)-3-methylidene-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 13264490
(6R,7R)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 88632470
(6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 56633417
(6R,7R)-7-(butanoylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51391834

Frequently Asked Questions

What is the IUPAC name of (6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The IUPAC name of (6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (CID 18594536) is (6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.
What is the SMILES notation for (6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The canonical SMILES for (6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is C=C1CS[C@H]2C(NC(=O)CCC)C(=O)N2C1C(=O)O.
What is the InChIKey of (6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The InChIKey is RGMJQZFKOCFKMX-AMUVOQDHSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-3-4-7(15)13-8-10(16)14-9(12(17)18)6(2)5-19-11(8)14/h8-9,11H,2-5H2,1H3,(H,13,15)(H,17,18)/t8?,9?,11-/m0/s1.
What are the key properties of (6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
(6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 18594536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).