tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate

C15H27N3O3S — CID 104943718

IUPACtert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)c1cncn1C(C)CS(C)=O
InChIInChI=1S/C15H27N3O3S/c1-7-12(17-14(19)21-15(3,4)5)13-8-16-10-18(13)11(2)9-22(6)20/h8,10-12H,7,9H2,1-6H3,(H,17,19)/t11?,12-,22?/m1/s1
InChIKeyJGYYAGKXXHZCEK-SHYLRTJGSA-N
MW329.47 g/mol
LogP2.80
Rot. Bonds6

About tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate

tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate (PubChem CID 104943718) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate
PubChem CID104943718
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC Nametert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)c1cncn1C(C)CS(C)=O
InChIInChI=1S/C15H27N3O3S/c1-7-12(17-14(19)21-15(3,4)5)13-8-16-10-18(13)11(2)9-22(6)20/h8,10-12H,7,9H2,1-6H3,(H,17,19)/t11?,12-,22?/m1/s1
InChIKeyJGYYAGKXXHZCEK-SHYLRTJGSA-N
XLogP2.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R)-1-[3-(1-methylsulfanylbutan-2-yl)imidazol-4-yl]propyl]carbamate
CID 104944073
tert-butyl N-[(1R)-1-[3-[1-(oxolan-3-yl)ethyl]imidazol-4-yl]propyl]carbamate
CID 104944062
tert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate
CID 114986305
tert-butyl N-[1-[3-(4-methoxybutan-2-yl)imidazol-4-yl]ethyl]carbamate
CID 114706497
tert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate
CID 114986356
tert-butyl N-[(1R)-1-(3-pent-4-en-2-ylimidazol-4-yl)ethyl]carbamate
CID 114986365
tert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate
CID 104943854
tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate
CID 114703505
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66135618
tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114707567
tert-butyl N-[(1R)-1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986113

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate (CID 104943718) is tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate is CC[C@@H](NC(=O)OC(C)(C)C)c1cncn1C(C)CS(C)=O.
What is the InChIKey of tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate?
The InChIKey is JGYYAGKXXHZCEK-SHYLRTJGSA-N. The full InChI is InChI=1S/C15H27N3O3S/c1-7-12(17-14(19)21-15(3,4)5)13-8-16-10-18(13)11(2)9-22(6)20/h8,10-12H,7,9H2,1-6H3,(H,17,19)/t11?,12-,22?/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate?
tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate has a molecular weight of 329.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate is sourced from PubChem (CID 104943718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).