[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate

C11H23NO5S2 — CID 85120556

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate
SMILESCSCCC(COS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO5S2/c1-11(2,3)17-10(13)12-9(6-7-18-4)8-16-19(5,14)15/h9H,6-8H2,1-5H3,(H,12,13)
InChIKeyYSCDFIKIVGRQDW-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.61
Rot. Bonds7

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate (PubChem CID 85120556) has the molecular formula C11H23NO5S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate
PubChem CID85120556
Molecular FormulaC11H23NO5S2
Molecular Weight313.44 g/mol
Exact Mass313.10
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate
SMILESCSCCC(COS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO5S2/c1-11(2,3)17-10(13)12-9(6-7-18-4)8-16-19(5,14)15/h9H,6-8H2,1-5H3,(H,12,13)
InChIKeyYSCDFIKIVGRQDW-UHFFFAOYSA-N
XLogP1.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate
CID 142531974
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl] methanesulfonate
CID 89037696
methanesulfonamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 20622905
tert-butyl N-[(2R)-1-amino-4-methylsulfanylbutan-2-yl]carbamate;tert-butyl N-[(2R)-4-amino-1-methylsulfanylbutan-2-yl]carbamate
CID 158541004
3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid
CID 129048053
[(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
CID 118446400
benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
CID 175404112
[(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 86639447
tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 131217550
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657
[(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 87303273

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate (CID 85120556) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate is CSCCC(COS(C)(=O)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate?
The InChIKey is YSCDFIKIVGRQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO5S2/c1-11(2,3)17-10(13)12-9(6-7-18-4)8-16-19(5,14)15/h9H,6-8H2,1-5H3,(H,12,13).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate has a molecular weight of 313.44 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate is sourced from PubChem (CID 85120556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).