tert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride

C17H41ClN4O6S2 — CID 160872736

IUPACtert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride
SMILESCN(C)C[C@@H](N)CS(C)(=O)=O.CN(C)C[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C11H24N2O4S.C6H16N2O2S.ClH/c1-11(2,3)17-10(14)12-9(7-13(4)5)8-18(6,15)16;1-8(2)4-6(7)5-11(3,9)10;/h9H,7-8H2,1-6H3,(H,12,14);6H,4-5,7H2,1-3H3;1H/t9-;6-;/m11./s1
InChIKeyOQNWVBMKOYZPEX-VIZWFHGSSA-N
MW497.12 g/mol
LogP-0.17
Rot. Bonds9

About tert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride

tert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride (PubChem CID 160872736) has the molecular formula C17H41ClN4O6S2 and a molecular weight of 497.12 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride
PubChem CID160872736
Molecular FormulaC17H41ClN4O6S2
Molecular Weight497.12 g/mol
Exact Mass496.22
IUPAC Nametert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride
SMILESCN(C)C[C@@H](N)CS(C)(=O)=O.CN(C)C[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C11H24N2O4S.C6H16N2O2S.ClH/c1-11(2,3)17-10(14)12-9(7-13(4)5)8-18(6,15)16;1-8(2)4-6(7)5-11(3,9)10;/h9H,7-8H2,1-6H3,(H,12,14);6H,4-5,7H2,1-3H3;1H/t9-;6-;/m11./s1
InChIKeyOQNWVBMKOYZPEX-VIZWFHGSSA-N
XLogP-0.17
TPSA139.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.12
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
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tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
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chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165439685
tert-butyl N-[(1R)-1-aminopropyl]carbamate
CID 45092381
tert-butyl N-[3-methyl-1-(1-methylsulfonylpropan-2-ylamino)butan-2-yl]carbamate
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tert-butyl N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
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tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate
CID 95800069
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
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tert-butyl N-[2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]ethyl]carbamate
CID 115614536

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride?
The IUPAC name of tert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride (CID 160872736) is tert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride?
The canonical SMILES for tert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride is CN(C)C[C@@H](N)CS(C)(=O)=O.CN(C)C[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride?
The InChIKey is OQNWVBMKOYZPEX-VIZWFHGSSA-N. The full InChI is InChI=1S/C11H24N2O4S.C6H16N2O2S.ClH/c1-11(2,3)17-10(14)12-9(7-13(4)5)8-18(6,15)16;1-8(2)4-6(7)5-11(3,9)10;/h9H,7-8H2,1-6H3,(H,12,14);6H,4-5,7H2,1-3H3;1H/t9-;6-;/m11./s1.
What are the key properties of tert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride?
tert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride has a molecular weight of 497.12 g/mol, XLogP of -0.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride is sourced from PubChem (CID 160872736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).