(2S,3S,5R)-3-[[3-(2-amino-2-oxoethyl)triazol-3-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C12H16N5O6S+ — CID 24784731

About (2S,3S,5R)-3-[[3-(2-amino-2-oxoethyl)triazol-3-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5R)-3-[[3-(2-amino-2-oxoethyl)triazol-3-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 24784731) has the molecular formula C12H16N5O6S+ and a molecular weight of 358.36 g/mol. Its IUPAC name is (2S,3S,5R)-3-[[3-(2-amino-2-oxoethyl)triazol-3-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,5R)-3-[[3-(2-amino-2-oxoethyl)triazol-3-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 24784731
• Molecular Formula: C12H16N5O6S+
• Molecular Weight: 358.36 g/mol
• Exact Mass: 358.08
• IUPAC Name: (2S,3S,5R)-3-[[3-(2-amino-2-oxoethyl)triazol-3-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: C[C@]1(Cn2cc[n+](CC(N)=O)n2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
• InChI: InChI=1S/C12H15N5O6S/c1-12(6-16-3-2-15(14-16)5-7(13)18)10(11(20)21)17-8(19)4-9(17)24(12,22)23/h2-3,9-10H,4-6H2,1H3,(H2-,13,18,20,21)/p+1/t9-,10+,12+/m1/s1
• InChIKey: IXSJYTXKPAZWNQ-SCVCMEIPSA-O
• XLogP: -3.15
• TPSA: 156.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.36
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-[[3-(2-amino-2-oxoethyl)triazol-3-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,3S,5R)-3-[[3-(2-amino-2-oxoethyl)triazol-3-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 24784731) is (2S,3S,5R)-3-[[3-(2-amino-2-oxoethyl)triazol-3-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,5R)-3-[[3-(2-amino-2-oxoethyl)triazol-3-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,3S,5R)-3-[[3-(2-amino-2-oxoethyl)triazol-3-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@]1(Cn2cc[n+](CC(N)=O)n2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.

What is the InChIKey of (2S,3S,5R)-3-[[3-(2-amino-2-oxoethyl)triazol-3-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is IXSJYTXKPAZWNQ-SCVCMEIPSA-O. The full InChI is InChI=1S/C12H15N5O6S/c1-12(6-16-3-2-15(14-16)5-7(13)18)10(11(20)21)17-8(19)4-9(17)24(12,22)23/h2-3,9-10H,4-6H2,1H3,(H2-,13,18,20,21)/p+1/t9-,10+,12+/m1/s1.

What are the key properties of (2S,3S,5R)-3-[[3-(2-amino-2-oxoethyl)triazol-3-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,3S,5R)-3-[[3-(2-amino-2-oxoethyl)triazol-3-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 358.36 g/mol, XLogP of -3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5R)-3-[[3-(2-amino-2-oxoethyl)triazol-3-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 24784731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).