(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

CAS

95415-91-1

Catalog Number

ACM95415911

Category

Other Products

Molecular Weight

334.369 g/mol

Molecular Formula

C₁₁H₁₄N₂O₆S₂

MSDS COA Spec Sheet

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Specification

Synonyms

Sch 34343, Sch-34343, 4-Thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((2-((aminocarbonyl)oxy)ethyl)thio)-6-(1-hydroxyethyl)-7-oxo-, monosodium salt, (5R-(5alpha,6alpha))-, SureCN9620665, CHEMBL96102, 95415-91-1, 2-Carbamoyloxyethylthio-6-(1-hydroxyethyl)penem-3-carboxylic acid

IUPAC Name

sodium;(5R,6S)-3-(2-carbamoyloxyethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

InChI Key

DFRJGQBVJIXNJU-LAHZDFTNSA-M

Boiling Point

650.0±55.0 °C (760 mmHg)

Density

1.68±0.1 g/cm³ (20 °C, 760 mmHg)

Exact Mass

334.02900

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of the compound?

The molecular formula of the compound is C11H14N2O6S2.

What is the IUPAC name of the compound?

The IUPAC name of the compound is (5R,6S)-3-(2-carbamoyloxyethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the molecular weight of the compound?

The molecular weight of the compound is 334.4 g/mol.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C11H14N2O6S2/c1-4(14)5-7(15)13-6(9(16)17)10(21-8(5)13)20-3-2-19-11(12)18/h4-5,8,14H,2-3H2,1H3,(H2,12,18)(H,16,17)/t4-,5+,8-/m1/s1.

What is the InChIKey of the compound?

The InChIKey of the compound is LVCPLOQIOKEULU-GLDDHUGJSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is CC(C1C2N(C1=O)C(=C(S2)SCCOC(=O)N)C(=O)O)O.

What is the isomeric SMILES of the compound?

The isomeric SMILES of the compound is C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)SCCOC(=O)N)C(=O)O)O.

How many hydrogen bond donor counts does the compound have?

The compound has 3 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does the compound have?

The compound has 8 hydrogen bond acceptor counts.

How many rotatable bond counts does the compound have?

The compound has 7 rotatable bond counts.