tert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate

C14H28N2O5S — CID 110612488

IUPACtert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C14H28N2O5S/c1-7-10(2)11(16-13(18)21-14(3,4)5)12(17)15-8-9-22(6,19)20/h10-11H,7-9H2,1-6H3,(H,15,17)(H,16,18)
InChIKeySEQUQFQCVWSWHQ-UHFFFAOYSA-N
MW336.45 g/mol
LogP1.09
Rot. Bonds7

About tert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate

tert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate (PubChem CID 110612488) has the molecular formula C14H28N2O5S and a molecular weight of 336.45 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate
PubChem CID110612488
Molecular FormulaC14H28N2O5S
Molecular Weight336.45 g/mol
Exact Mass336.17
IUPAC Nametert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C14H28N2O5S/c1-7-10(2)11(16-13(18)21-14(3,4)5)12(17)15-8-9-22(6,19)20/h10-11H,7-9H2,1-6H3,(H,15,17)(H,16,18)
InChIKeySEQUQFQCVWSWHQ-UHFFFAOYSA-N
XLogP1.09
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(butylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 89203370
tert-butyl N-[1-(2-methoxyethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 110407612
ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 12807306
tert-butyl N-[(2S)-1-(but-3-enylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 121448498
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
tert-butyl N-[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-2-oxohexan-3-yl]carbamate
CID 163716842
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
CID 175054407
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
tert-butyl N-[2-(2-methylsulfonylethylamino)-2-oxoethyl]carbamate
CID 47451849
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate (CID 110612488) is tert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCCS(C)(=O)=O.
What is the InChIKey of tert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate?
The InChIKey is SEQUQFQCVWSWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O5S/c1-7-10(2)11(16-13(18)21-14(3,4)5)12(17)15-8-9-22(6,19)20/h10-11H,7-9H2,1-6H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate?
tert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 336.45 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 110612488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).