(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H18N2O5S — CID 12834806

IUPAC(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@@H](C(C)(C)O)[C@H]2C1
InChIInChI=1S/C14H18N2O5S/c1-7(17)15-4-5-22-9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h4-5,8,10,21H,6H2,1-3H3,(H,15,17)(H,19,20)/b5-4+/t8-,10+/m1/s1
InChIKeySTKYGOWKWAQQCI-OBKXUREESA-N
MW326.37 g/mol
LogP0.62
Rot. Bonds5

About (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 12834806) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID12834806
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@@H](C(C)(C)O)[C@H]2C1
InChIInChI=1S/C14H18N2O5S/c1-7(17)15-4-5-22-9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h4-5,8,10,21H,6H2,1-3H3,(H,15,17)(H,19,20)/b5-4+/t8-,10+/m1/s1
InChIKeySTKYGOWKWAQQCI-OBKXUREESA-N
XLogP0.62
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 12834806) is (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@@H](C(C)(C)O)[C@H]2C1.
What is the InChIKey of (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is STKYGOWKWAQQCI-OBKXUREESA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-7(17)15-4-5-22-9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h4-5,8,10,21H,6H2,1-3H3,(H,15,17)(H,19,20)/b5-4+/t8-,10+/m1/s1.
What are the key properties of (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 12834806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).