tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C12H24N2O4S — CID 85145706

IUPACtert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)NCCO
InChIInChI=1S/C12H24N2O4S/c1-12(2,3)18-11(17)14-9(5-8-19-4)10(16)13-6-7-15/h9,15H,5-8H2,1-4H3,(H,13,16)(H,14,17)
InChIKeyNRQMVSDCHJCULS-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.74
Rot. Bonds7

About tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 85145706) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID85145706
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Nametert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)NCCO
InChIInChI=1S/C12H24N2O4S/c1-12(2,3)18-11(17)14-9(5-8-19-4)10(16)13-6-7-15/h9,15H,5-8H2,1-4H3,(H,13,16)(H,14,17)
InChIKeyNRQMVSDCHJCULS-UHFFFAOYSA-N
XLogP0.74
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130236520
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130294159
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 131750095
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
tert-butyl N-[3-hydroxy-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]carbamate
CID 22253941
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
CID 86308295
tert-butyl N-[(2S)-1-(2-hydroxyethylamino)-1-oxobutan-2-yl]carbamate
CID 58935373
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate
CID 43103815
tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 131217550
tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 72747858
tert-butyl N-[(2S)-1-(3-ethylpent-1-yn-3-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 100996656
methanesulfonamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 20622905

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 85145706) is tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)NCCO.
What is the InChIKey of tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NRQMVSDCHJCULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-12(2,3)18-11(17)14-9(5-8-19-4)10(16)13-6-7-15/h9,15H,5-8H2,1-4H3,(H,13,16)(H,14,17).
What are the key properties of tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 292.40 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 85145706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).