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

C16H29N3O2S — CID 104944073

IUPACtert-butyl N-[(1R)-1-[3-(1-methylsulfanylbutan-2-yl)imidazol-4-yl]propyl]carbamate
SMILESCCC(CSC)n1cncc1[C@@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O2S/c1-7-12(10-22-6)19-11-17-9-14(19)13(8-2)18-15(20)21-16(3,4)5/h9,11-13H,7-8,10H2,1-6H3,(H,18,20)/t12?,13-/m1/s1
InChIKeyOHWJVGSFQHFGML-ZGTCLIOFSA-N
MW327.49 g/mol
LogP4.17
Rot. Bonds7

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

tert-butyl N-[(1R)-1-[3-(1-methylsulfanylbutan-2-yl)imidazol-4-yl]propyl]carbamate (PubChem CID 104944073) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[3-(1-methylsulfanylbutan-2-yl)imidazol-4-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[3-(1-methylsulfanylbutan-2-yl)imidazol-4-yl]propyl]carbamate
PubChem CID104944073
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC Nametert-butyl N-[(1R)-1-[3-(1-methylsulfanylbutan-2-yl)imidazol-4-yl]propyl]carbamate
SMILESCCC(CSC)n1cncc1[C@@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O2S/c1-7-12(10-22-6)19-11-17-9-14(19)13(8-2)18-15(20)21-16(3,4)5/h9,11-13H,7-8,10H2,1-6H3,(H,18,20)/t12?,13-/m1/s1
InChIKeyOHWJVGSFQHFGML-ZGTCLIOFSA-N
XLogP4.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate
CID 104943718
tert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate
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tert-butyl N-[(1R)-1-[3-[1-(oxolan-3-yl)ethyl]imidazol-4-yl]propyl]carbamate
CID 104944062
tert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate
CID 104943854
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66135618
tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate
CID 114707619
tert-butyl N-[2-(3-pentan-3-ylimidazol-4-yl)ethyl]carbamate
CID 114717278
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
tert-butyl N-[1-[3-(4-methoxybutan-2-yl)imidazol-4-yl]ethyl]carbamate
CID 114706497
tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate
CID 114703505
tert-butyl N-[1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114702803
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-methylsulfanylbutan-2-yl)imidazol-4-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[3-(1-methylsulfanylbutan-2-yl)imidazol-4-yl]propyl]carbamate (CID 104944073) is tert-butyl N-[(1R)-1-[3-(1-methylsulfanylbutan-2-yl)imidazol-4-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[3-(1-methylsulfanylbutan-2-yl)imidazol-4-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[3-(1-methylsulfanylbutan-2-yl)imidazol-4-yl]propyl]carbamate is CCC(CSC)n1cncc1[C@@H](CC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-[3-(1-methylsulfanylbutan-2-yl)imidazol-4-yl]propyl]carbamate?
The InChIKey is OHWJVGSFQHFGML-ZGTCLIOFSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-7-12(10-22-6)19-11-17-9-14(19)13(8-2)18-15(20)21-16(3,4)5/h9,11-13H,7-8,10H2,1-6H3,(H,18,20)/t12?,13-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[3-(1-methylsulfanylbutan-2-yl)imidazol-4-yl]propyl]carbamate?
tert-butyl N-[(1R)-1-[3-(1-methylsulfanylbutan-2-yl)imidazol-4-yl]propyl]carbamate has a molecular weight of 327.49 g/mol, XLogP of 4.17, 7 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-methylsulfanylbutan-2-yl)imidazol-4-yl]propyl]carbamate is sourced from PubChem (CID 104944073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).