methyl (2R,3R)-2-(azidomethyl)-3-(2-iodophenyl)-3-(2-trimethylsilylethylsulfonylamino)propanoate

C16H25IN4O4SSi — CID 25259560

IUPACmethyl (2R,3R)-2-(azidomethyl)-3-(2-iodophenyl)-3-(2-trimethylsilylethylsulfonylamino)propanoate
SMILESCOC(=O)[C@H](CN=[N+]=[N-])[C@@H](NS(=O)(=O)CC[Si](C)(C)C)c1ccccc1I
InChIInChI=1S/C16H25IN4O4SSi/c1-25-16(22)13(11-19-21-18)15(12-7-5-6-8-14(12)17)20-26(23,24)9-10-27(2,3)4/h5-8,13,15,20H,9-11H2,1-4H3/t13-,15+/m1/s1
InChIKeyXWJKJXNQAKZUEZ-HIFRSBDPSA-N
MW524.46 g/mol
LogP3.69
Rot. Bonds10

About methyl (2R,3R)-2-(azidomethyl)-3-(2-iodophenyl)-3-(2-trimethylsilylethylsulfonylamino)propanoate

methyl (2R,3R)-2-(azidomethyl)-3-(2-iodophenyl)-3-(2-trimethylsilylethylsulfonylamino)propanoate (PubChem CID 25259560) has the molecular formula C16H25IN4O4SSi and a molecular weight of 524.46 g/mol. Its IUPAC name is methyl (2R,3R)-2-(azidomethyl)-3-(2-iodophenyl)-3-(2-trimethylsilylethylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-(azidomethyl)-3-(2-iodophenyl)-3-(2-trimethylsilylethylsulfonylamino)propanoate
PubChem CID25259560
Molecular FormulaC16H25IN4O4SSi
Molecular Weight524.46 g/mol
Exact Mass524.04
IUPAC Namemethyl (2R,3R)-2-(azidomethyl)-3-(2-iodophenyl)-3-(2-trimethylsilylethylsulfonylamino)propanoate
SMILESCOC(=O)[C@H](CN=[N+]=[N-])[C@@H](NS(=O)(=O)CC[Si](C)(C)C)c1ccccc1I
InChIInChI=1S/C16H25IN4O4SSi/c1-25-16(22)13(11-19-21-18)15(12-7-5-6-8-14(12)17)20-26(23,24)9-10-27(2,3)4/h5-8,13,15,20H,9-11H2,1-4H3/t13-,15+/m1/s1
InChIKeyXWJKJXNQAKZUEZ-HIFRSBDPSA-N
XLogP3.69
TPSA121.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate
CID 66189224
methyl (2R)-2-hydroxy-2-(2-iodophenyl)acetate
CID 134694409
methyl 2-[furan-2-yl-(2-trimethylsilylethylsulfonylamino)methyl]prop-2-enoate
CID 11290925
methyl (2R)-2-amino-2-(2-iodophenyl)acetate;hydrochloride
CID 171230140
dimethyl (2R,3S)-2,3-bis(2-azidoethyl)butanedioate
CID 59749614
N-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-2-trimethylsilylethanesulfonamide
CID 135059571
N-[(2R)-1-hydroxypropan-2-yl]-2-trimethylsilylethanesulfonamide
CID 117063206
methyl 2-(2-azidoethylamino)-3-phenylpropanoate
CID 66190227
methyl (3S)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171243191
methyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate
CID 62706272
methyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate
CID 11069768
ethyl 2-(2-azidoethylamino)-2-(2-methylphenyl)acetate
CID 66190436

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-(azidomethyl)-3-(2-iodophenyl)-3-(2-trimethylsilylethylsulfonylamino)propanoate?
The IUPAC name of methyl (2R,3R)-2-(azidomethyl)-3-(2-iodophenyl)-3-(2-trimethylsilylethylsulfonylamino)propanoate (CID 25259560) is methyl (2R,3R)-2-(azidomethyl)-3-(2-iodophenyl)-3-(2-trimethylsilylethylsulfonylamino)propanoate.
What is the SMILES notation for methyl (2R,3R)-2-(azidomethyl)-3-(2-iodophenyl)-3-(2-trimethylsilylethylsulfonylamino)propanoate?
The canonical SMILES for methyl (2R,3R)-2-(azidomethyl)-3-(2-iodophenyl)-3-(2-trimethylsilylethylsulfonylamino)propanoate is COC(=O)[C@H](CN=[N+]=[N-])[C@@H](NS(=O)(=O)CC[Si](C)(C)C)c1ccccc1I.
What is the InChIKey of methyl (2R,3R)-2-(azidomethyl)-3-(2-iodophenyl)-3-(2-trimethylsilylethylsulfonylamino)propanoate?
The InChIKey is XWJKJXNQAKZUEZ-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H25IN4O4SSi/c1-25-16(22)13(11-19-21-18)15(12-7-5-6-8-14(12)17)20-26(23,24)9-10-27(2,3)4/h5-8,13,15,20H,9-11H2,1-4H3/t13-,15+/m1/s1.
What are the key properties of methyl (2R,3R)-2-(azidomethyl)-3-(2-iodophenyl)-3-(2-trimethylsilylethylsulfonylamino)propanoate?
methyl (2R,3R)-2-(azidomethyl)-3-(2-iodophenyl)-3-(2-trimethylsilylethylsulfonylamino)propanoate has a molecular weight of 524.46 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-(azidomethyl)-3-(2-iodophenyl)-3-(2-trimethylsilylethylsulfonylamino)propanoate is sourced from PubChem (CID 25259560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).