[(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate

C20H19IN2O6 — CID 23864820

About [(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate

[(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate (PubChem CID 23864820) has the molecular formula C20H19IN2O6 and a molecular weight of 510.28 g/mol. Its IUPAC name is [(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate.

Molecular Properties

• Compound Name: [(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
• PubChem CID: 23864820
• Molecular Formula: C20H19IN2O6
• Molecular Weight: 510.28 g/mol
• Exact Mass: 510.03
• IUPAC Name: [(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
• SMILES: C[C@@H](/C=C/C(=O)NO)[C@@H](OC(=O)NC(=O)c1ccccc1)c1cc(I)ccc1O
• InChI: InChI=1S/C20H19IN2O6/c1-12(7-10-17(25)23-28)18(15-11-14(21)8-9-16(15)24)29-20(27)22-19(26)13-5-3-2-4-6-13/h2-12,18,24,28H,1H3,(H,23,25)(H,22,26,27)/b10-7+/t12-,18+/m0/s1
• InChIKey: KWSGLDWDXLEIPR-LKWSLGDJSA-N
• XLogP: 3.30
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.28
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?

The IUPAC name of [(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate (CID 23864820) is [(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate.

What is the SMILES notation for [(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?

The canonical SMILES for [(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate is C[C@@H](/C=C/C(=O)NO)[C@@H](OC(=O)NC(=O)c1ccccc1)c1cc(I)ccc1O.

What is the InChIKey of [(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?

The InChIKey is KWSGLDWDXLEIPR-LKWSLGDJSA-N. The full InChI is InChI=1S/C20H19IN2O6/c1-12(7-10-17(25)23-28)18(15-11-14(21)8-9-16(15)24)29-20(27)22-19(26)13-5-3-2-4-6-13/h2-12,18,24,28H,1H3,(H,23,25)(H,22,26,27)/b10-7+/t12-,18+/m0/s1.

What are the key properties of [(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?

[(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate has a molecular weight of 510.28 g/mol, XLogP of 3.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23864820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).