N-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide

C18H29IN2O3S — CID 171377205

IUPACN-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide
SMILESC[S+](C)CCC(/N=C(\[O-])OC(C)(C)C)C(=O)NCc1ccccc1.I
InChIInChI=1S/C18H28N2O3S.HI/c1-18(2,3)23-17(22)20-15(11-12-24(4)5)16(21)19-13-14-9-7-6-8-10-14;/h6-10,15H,11-13H2,1-5H3,(H-,19,20,21,22);1H
InChIKeyWAGZNVRMXIGMCY-UHFFFAOYSA-N
MW480.41 g/mol
LogP2.09
Rot. Bonds7

About N-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide

N-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide (PubChem CID 171377205) has the molecular formula C18H29IN2O3S and a molecular weight of 480.41 g/mol. Its IUPAC name is N-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide.

Molecular Properties

Compound NameN-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide
PubChem CID171377205
Molecular FormulaC18H29IN2O3S
Molecular Weight480.41 g/mol
Exact Mass480.09
IUPAC NameN-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide
SMILESC[S+](C)CCC(/N=C(\[O-])OC(C)(C)C)C(=O)NCc1ccccc1.I
InChIInChI=1S/C18H28N2O3S.HI/c1-18(2,3)23-17(22)20-15(11-12-24(4)5)16(21)19-13-14-9-7-6-8-10-14;/h6-10,15H,11-13H2,1-5H3,(H-,19,20,21,22);1H
InChIKeyWAGZNVRMXIGMCY-UHFFFAOYSA-N
XLogP2.09
TPSA73.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11762567
lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 101032578
dimethyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium
CID 11092235
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide
CID 10962050
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18322837
tert-butyl N-[(2S)-1-(benzylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamate
CID 118389568
[2-(benzylamino)-2-oxo-1-phenylethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 122606960
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate
CID 10834164

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide?
The IUPAC name of N-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide (CID 171377205) is N-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide.
What is the SMILES notation for N-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide?
The canonical SMILES for N-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide is C[S+](C)CCC(/N=C(\[O-])OC(C)(C)C)C(=O)NCc1ccccc1.I.
What is the InChIKey of N-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide?
The InChIKey is WAGZNVRMXIGMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S.HI/c1-18(2,3)23-17(22)20-15(11-12-24(4)5)16(21)19-13-14-9-7-6-8-10-14;/h6-10,15H,11-13H2,1-5H3,(H-,19,20,21,22);1H.
What are the key properties of N-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide?
N-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide has a molecular weight of 480.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide is sourced from PubChem (CID 171377205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).