3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C12H18N2O5S — CID 13132548

About 3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 13132548) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 13132548
• Molecular Formula: C12H18N2O5S
• Molecular Weight: 302.35 g/mol
• Exact Mass: 302.09
• IUPAC Name: 3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(CS(=O)CCN)CC12
• InChI: InChI=1S/C12H18N2O5S/c1-6(15)9-8-4-7(5-20(19)3-2-13)10(12(17)18)14(8)11(9)16/h6,8-9,15H,2-5,13H2,1H3,(H,17,18)
• InChIKey: KZJMRSZZXWXXCI-UHFFFAOYSA-N
• XLogP: -1.36
• TPSA: 120.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.35
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of 3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 13132548) is 3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(CS(=O)CCN)CC12.

What is the InChIKey of 3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is KZJMRSZZXWXXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-6(15)9-8-4-7(5-20(19)3-2-13)10(12(17)18)14(8)11(9)16/h6,8-9,15H,2-5,13H2,1H3,(H,17,18).

What are the key properties of 3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of -1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 13132548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).