[4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide

C15H31IN2O3S — CID 158703324

IUPAC[4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
SMILESC[S+](C)CCC(NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C.[I-]
InChIInChI=1S/C15H30N2O3S.HI/c1-14(2,3)17-12(18)11(9-10-21(7)8)16-13(19)20-15(4,5)6;/h11H,9-10H2,1-8H3,(H-,16,17,18,19);1H
InChIKeyIHUWFGOXESVKIX-UHFFFAOYSA-N
MW446.40 g/mol
LogP-0.93
Rot. Bonds5

About [4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide

[4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide (PubChem CID 158703324) has the molecular formula C15H31IN2O3S and a molecular weight of 446.40 g/mol. Its IUPAC name is [4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide.

Molecular Properties

Compound Name[4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
PubChem CID158703324
Molecular FormulaC15H31IN2O3S
Molecular Weight446.40 g/mol
Exact Mass446.11
IUPAC Name[4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
SMILESC[S+](C)CCC(NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C.[I-]
InChIInChI=1S/C15H30N2O3S.HI/c1-14(2,3)17-12(18)11(9-10-21(7)8)16-13(19)20-15(4,5)6;/h11H,9-10H2,1-8H3,(H-,16,17,18,19);1H
InChIKeyIHUWFGOXESVKIX-UHFFFAOYSA-N
XLogP-0.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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
tert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate
CID 74073953
dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide
CID 10962050
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
[(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11027506
dimethyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium
CID 11092235
tert-butyl N-[1-(tert-butylamino)-1-oxopropan-2-yl]carbamate
CID 47152929
tert-butyl N-[4-hydroxy-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 144676019
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl N-[(2S)-4-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 169302219
tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate
CID 21258897
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045

Frequently Asked Questions

What is the IUPAC name of [4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide?
The IUPAC name of [4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide (CID 158703324) is [4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide.
What is the SMILES notation for [4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide?
The canonical SMILES for [4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide is C[S+](C)CCC(NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C.[I-].
What is the InChIKey of [4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide?
The InChIKey is IHUWFGOXESVKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3S.HI/c1-14(2,3)17-12(18)11(9-10-21(7)8)16-13(19)20-15(4,5)6;/h11H,9-10H2,1-8H3,(H-,16,17,18,19);1H.
What are the key properties of [4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide?
[4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide has a molecular weight of 446.40 g/mol, XLogP of -0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide is sourced from PubChem (CID 158703324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).