ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate

C23H34INO8S — CID 88941686

About ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate

ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate (PubChem CID 88941686) has the molecular formula C23H34INO8S and a molecular weight of 611.50 g/mol. Its IUPAC name is ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate.

Molecular Properties

• Compound Name: ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
• PubChem CID: 88941686
• Molecular Formula: C23H34INO8S
• Molecular Weight: 611.50 g/mol
• Exact Mass: 611.10
• IUPAC Name: ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
• SMILES: CCOC(=O)C(CCCOS(=O)(=O)c1ccc(C)cc1)CC[C@H](NC(=O)OC(C)(C)C)C(=O)I
• InChI: InChI=1S/C23H34INO8S/c1-6-31-21(27)17(11-14-19(20(24)26)25-22(28)33-23(3,4)5)8-7-15-32-34(29,30)18-12-9-16(2)10-13-18/h9-10,12-13,17,19H,6-8,11,14-15H2,1-5H3,(H,25,28)/t17?,19-/m0/s1
• InChIKey: PKHLIDQWIWMYJF-NNBQYGFHSA-N
• XLogP: 4.29
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.50
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?

The IUPAC name of ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate (CID 88941686) is ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate.

What is the SMILES notation for ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?

The canonical SMILES for ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate is CCOC(=O)C(CCCOS(=O)(=O)c1ccc(C)cc1)CC[C@H](NC(=O)OC(C)(C)C)C(=O)I.

What is the InChIKey of ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?

The InChIKey is PKHLIDQWIWMYJF-NNBQYGFHSA-N. The full InChI is InChI=1S/C23H34INO8S/c1-6-31-21(27)17(11-14-19(20(24)26)25-22(28)33-23(3,4)5)8-7-15-32-34(29,30)18-12-9-16(2)10-13-18/h9-10,12-13,17,19H,6-8,11,14-15H2,1-5H3,(H,25,28)/t17?,19-/m0/s1.

What are the key properties of ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?

ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate has a molecular weight of 611.50 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate is sourced from PubChem (CID 88941686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).