methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H26N2O6S — CID 102597744

About methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102597744) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 102597744
• Molecular Formula: C21H26N2O6S
• Molecular Weight: 434.51 g/mol
• Exact Mass: 434.15
• IUPAC Name: methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](CS[C@]12C(=O)NC(=O)[C@H]1CC2c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H26N2O6S/c1-20(2,3)29-19(27)22-15(17(25)28-4)11-30-21-13(12-8-6-5-7-9-12)10-14(21)16(24)23-18(21)26/h5-9,13-15H,10-11H2,1-4H3,(H,22,27)(H,23,24,26)/t13?,14-,15+,21+/m1/s1
• InChIKey: FBXZWWAIBSZIJG-ZDSCCPQGSA-N
• XLogP: 1.98
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.51
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102597744) is methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CS[C@]12C(=O)NC(=O)[C@H]1CC2c1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is FBXZWWAIBSZIJG-ZDSCCPQGSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-20(2,3)29-19(27)22-15(17(25)28-4)11-30-21-13(12-8-6-5-7-9-12)10-14(21)16(24)23-18(21)26/h5-9,13-15H,10-11H2,1-4H3,(H,22,27)(H,23,24,26)/t13?,14-,15+,21+/m1/s1.

What are the key properties of methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 434.51 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 102597744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).