(2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid

C13H15ClN2O8S2 — CID 11743238

About (2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid

(2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid (PubChem CID 11743238) has the molecular formula C13H15ClN2O8S2 and a molecular weight of 426.86 g/mol. Its IUPAC name is (2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid
• PubChem CID: 11743238
• Molecular Formula: C13H15ClN2O8S2
• Molecular Weight: 426.86 g/mol
• Exact Mass: 426.00
• IUPAC Name: (2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid
• SMILES: CC(=O)OCC1=C(C(=O)SC[C@H](N)C(=O)O)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1
• InChI: InChI=1S/C13H15ClN2O8S2/c1-5(17)24-2-6-4-26(22,23)11-8(14)10(18)16(11)9(6)13(21)25-3-7(15)12(19)20/h7-8,11H,2-4,15H2,1H3,(H,19,20)/t7-,8-,11+/m0/s1
• InChIKey: IPSDHLPULOSZLE-DKCNOQQISA-N
• XLogP: -1.32
• TPSA: 161.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.86
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid?

The IUPAC name of (2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid (CID 11743238) is (2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid.

What is the SMILES notation for (2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid?

The canonical SMILES for (2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid is CC(=O)OCC1=C(C(=O)SC[C@H](N)C(=O)O)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1.

What is the InChIKey of (2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid?

The InChIKey is IPSDHLPULOSZLE-DKCNOQQISA-N. The full InChI is InChI=1S/C13H15ClN2O8S2/c1-5(17)24-2-6-4-26(22,23)11-8(14)10(18)16(11)9(6)13(21)25-3-7(15)12(19)20/h7-8,11H,2-4,15H2,1H3,(H,19,20)/t7-,8-,11+/m0/s1.

What are the key properties of (2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid?

(2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid has a molecular weight of 426.86 g/mol, XLogP of -1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid is sourced from PubChem (CID 11743238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).