(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C17H17NO7S — CID 57083513

About (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57083513) has the molecular formula C17H17NO7S and a molecular weight of 379.39 g/mol. Its IUPAC name is (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 57083513
• Molecular Formula: C17H17NO7S
• Molecular Weight: 379.39 g/mol
• Exact Mass: 379.07
• IUPAC Name: (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: C[C@]1(C=CC(=O)OCc2ccccc2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
• InChI: InChI=1S/C17H17NO7S/c1-17(8-7-14(20)25-10-11-5-3-2-4-6-11)15(16(21)22)18-12(19)9-13(18)26(17,23)24/h2-8,13,15H,9-10H2,1H3,(H,21,22)/t13-,15+,17+/m1/s1
• InChIKey: JJCKSYDIUDHYKV-KMFMINBZSA-N
• XLogP: 0.48
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.39
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57083513) is (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@]1(C=CC(=O)OCc2ccccc2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.

What is the InChIKey of (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is JJCKSYDIUDHYKV-KMFMINBZSA-N. The full InChI is InChI=1S/C17H17NO7S/c1-17(8-7-14(20)25-10-11-5-3-2-4-6-11)15(16(21)22)18-12(19)9-13(18)26(17,23)24/h2-8,13,15H,9-10H2,1H3,(H,21,22)/t13-,15+,17+/m1/s1.

What are the key properties of (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 379.39 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57083513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).