prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H23NO7S — CID 70348179

About prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70348179) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70348179
• Molecular Formula: C21H23NO7S
• Molecular Weight: 433.48 g/mol
• Exact Mass: 433.12
• IUPAC Name: prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1N2C(=O)[C@@H]([C@H](O)C(=O)c3ccc(C(=O)OC)cc3)[C@H]2SC1(C)C
• InChI: InChI=1S/C21H23NO7S/c1-5-10-29-20(27)16-21(2,3)30-18-13(17(25)22(16)18)15(24)14(23)11-6-8-12(9-7-11)19(26)28-4/h5-9,13,15-16,18,24H,1,10H2,2-4H3/t13-,15+,16+,18-/m1/s1
• InChIKey: JLLUNMQKNKFXCH-GRZALLJUSA-N
• XLogP: 1.42
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.48
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70348179) is prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCOC(=O)[C@@H]1N2C(=O)[C@@H]([C@H](O)C(=O)c3ccc(C(=O)OC)cc3)[C@H]2SC1(C)C.

What is the InChIKey of prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is JLLUNMQKNKFXCH-GRZALLJUSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-5-10-29-20(27)16-21(2,3)30-18-13(17(25)22(16)18)15(24)14(23)11-6-8-12(9-7-11)19(26)28-4/h5-9,13,15-16,18,24H,1,10H2,2-4H3/t13-,15+,16+,18-/m1/s1.

What are the key properties of prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 433.48 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70348179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).