methyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate

C19H19NO3Se — CID 11417836

IUPACmethyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate
SMILESCOC(=O)[C@](C)(/C=C/[Se]c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C19H19NO3Se/c1-19(18(22)23-2,13-14-24-16-11-7-4-8-12-16)20-17(21)15-9-5-3-6-10-15/h3-14H,1-2H3,(H,20,21)/b14-13+/t19-/m0/s1
InChIKeyYABYJIYTRUHUPM-KQDNUWKFSA-N
MW388.33 g/mol
LogP1.89
Rot. Bonds6

About methyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate

methyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate (PubChem CID 11417836) has the molecular formula C19H19NO3Se and a molecular weight of 388.33 g/mol. Its IUPAC name is methyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate
PubChem CID11417836
Molecular FormulaC19H19NO3Se
Molecular Weight388.33 g/mol
Exact Mass389.05
IUPAC Namemethyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate
SMILESCOC(=O)[C@](C)(/C=C/[Se]c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C19H19NO3Se/c1-19(18(22)23-2,13-14-24-16-11-7-4-8-12-16)20-17(21)15-9-5-3-6-10-15/h3-14H,1-2H3,(H,20,21)/b14-13+/t19-/m0/s1
InChIKeyYABYJIYTRUHUPM-KQDNUWKFSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate?
The IUPAC name of methyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate (CID 11417836) is methyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate.
What is the SMILES notation for methyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate?
The canonical SMILES for methyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate is COC(=O)[C@](C)(/C=C/[Se]c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of methyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate?
The InChIKey is YABYJIYTRUHUPM-KQDNUWKFSA-N. The full InChI is InChI=1S/C19H19NO3Se/c1-19(18(22)23-2,13-14-24-16-11-7-4-8-12-16)20-17(21)15-9-5-3-6-10-15/h3-14H,1-2H3,(H,20,21)/b14-13+/t19-/m0/s1.
What are the key properties of methyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate?
methyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate has a molecular weight of 388.33 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate is sourced from PubChem (CID 11417836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).