3-[(4-amino-4-oxobutyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H20N2O6S — CID 20506809

About 3-[(4-amino-4-oxobutyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-[(4-amino-4-oxobutyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20506809) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[(4-amino-4-oxobutyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-amino-4-oxobutyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 20506809
• Molecular Formula: C14H20N2O6S
• Molecular Weight: 344.39 g/mol
• Exact Mass: 344.10
• IUPAC Name: 3-[(4-amino-4-oxobutyl)sulfinylmethyl]-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)CCCC(N)=O)CC12
• InChI: InChI=1S/C14H20N2O6S/c1-7(17)11-9-5-8(6-23(22)4-2-3-10(15)18)12(14(20)21)16(9)13(11)19/h7,9,11,17H,2-6H2,1H3,(H2,15,18)(H,20,21)
• InChIKey: FJCWTGQAAYKTDI-UHFFFAOYSA-N
• XLogP: -1.05
• TPSA: 138.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.39
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-4-oxobutyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of 3-[(4-amino-4-oxobutyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20506809) is 3-[(4-amino-4-oxobutyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[(4-amino-4-oxobutyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[(4-amino-4-oxobutyl)sulfinylmethyl]-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)CCCC(N)=O)CC12.

What is the InChIKey of 3-[(4-amino-4-oxobutyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is FJCWTGQAAYKTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-7(17)11-9-5-8(6-23(22)4-2-3-10(15)18)12(14(20)21)16(9)13(11)19/h7,9,11,17H,2-6H2,1H3,(H2,15,18)(H,20,21).

What are the key properties of 3-[(4-amino-4-oxobutyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

3-[(4-amino-4-oxobutyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 344.39 g/mol, XLogP of -1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-amino-4-oxobutyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20506809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).