tert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate

C9H19NO6S2 — CID 82843174

IUPACtert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate
SMILESC[C@@H](NS(=O)(=O)CS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO6S2/c1-7(8(11)16-9(2,3)4)10-18(14,15)6-17(5,12)13/h7,10H,6H2,1-5H3/t7-/m1/s1
InChIKeyQMXOXRMOJUCBKP-SSDOTTSWSA-N
MW301.39 g/mol
LogP-0.36
Rot. Bonds5

About tert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate

tert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate (PubChem CID 82843174) has the molecular formula C9H19NO6S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate
PubChem CID82843174
Molecular FormulaC9H19NO6S2
Molecular Weight301.39 g/mol
Exact Mass301.07
IUPAC Nametert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate
SMILESC[C@@H](NS(=O)(=O)CS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO6S2/c1-7(8(11)16-9(2,3)4)10-18(14,15)6-17(5,12)13/h7,10H,6H2,1-5H3/t7-/m1/s1
InChIKeyQMXOXRMOJUCBKP-SSDOTTSWSA-N
XLogP-0.36
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate?
The IUPAC name of tert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate (CID 82843174) is tert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate.
What is the SMILES notation for tert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate?
The canonical SMILES for tert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate is C[C@@H](NS(=O)(=O)CS(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate?
The InChIKey is QMXOXRMOJUCBKP-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H19NO6S2/c1-7(8(11)16-9(2,3)4)10-18(14,15)6-17(5,12)13/h7,10H,6H2,1-5H3/t7-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate?
tert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate has a molecular weight of 301.39 g/mol, XLogP of -0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(methylsulfonylmethylsulfonylamino)propanoate is sourced from PubChem (CID 82843174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).