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

C14H21N3O5S — CID 20506614

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

3-[1-(aminomethylideneamino)propan-2-ylsulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20506614) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-[1-(aminomethylideneamino)propan-2-ylsulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-(aminomethylideneamino)propan-2-ylsulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 20506614
• Molecular Formula: C14H21N3O5S
• Molecular Weight: 343.41 g/mol
• Exact Mass: 343.12
• IUPAC Name: 3-[1-(aminomethylideneamino)propan-2-ylsulfinylmethyl]-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)C(C)C/N=C/N)CC12
• InChI: InChI=1S/C14H21N3O5S/c1-7(4-16-6-15)23(22)5-9-3-10-11(8(2)18)13(19)17(10)12(9)14(20)21/h6-8,10-11,18H,3-5H2,1-2H3,(H2,15,16)(H,20,21)
• InChIKey: QVSPQOAVGDDEMW-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 133.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.41
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[1-(aminomethylideneamino)propan-2-ylsulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20506614) is 3-[1-(aminomethylideneamino)propan-2-ylsulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for 3-[1-(aminomethylideneamino)propan-2-ylsulfinylmethyl]-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)C(C)C/N=C/N)CC12.

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

The InChIKey is QVSPQOAVGDDEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-7(4-16-6-15)23(22)5-9-3-10-11(8(2)18)13(19)17(10)12(9)14(20)21/h6-8,10-11,18H,3-5H2,1-2H3,(H2,15,16)(H,20,21).

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

3-[1-(aminomethylideneamino)propan-2-ylsulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 343.41 g/mol, XLogP of -0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(aminomethylideneamino)propan-2-ylsulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20506614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).