2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H26N2O6S2 — CID 70535161

About 2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70535161) has the molecular formula C17H26N2O6S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 70535161
• Molecular Formula: C17H26N2O6S2
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.12
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(N)CSC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(C(C)O)[C@H]2S1
• InChI: InChI=1S/C17H26N2O6S2/c1-8(18)6-26-15-11(14(22)24-7-25-16(23)17(3,4)5)19-12(21)10(9(2)20)13(19)27-15/h8-10,13,20H,6-7,18H2,1-5H3/t8?,9?,10?,13-/m1/s1
• InChIKey: YPFAQZDPKPNORJ-HEJPYPEKSA-N
• XLogP: 1.24
• TPSA: 119.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70535161) is 2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(N)CSC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(C(C)O)[C@H]2S1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is YPFAQZDPKPNORJ-HEJPYPEKSA-N. The full InChI is InChI=1S/C17H26N2O6S2/c1-8(18)6-26-15-11(14(22)24-7-25-16(23)17(3,4)5)19-12(21)10(9(2)20)13(19)27-15/h8-10,13,20H,6-7,18H2,1-5H3/t8?,9?,10?,13-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70535161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).