tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate

C13H21NO4S2 — CID 81003022

IUPACtert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4S2/c1-9(2)11(12(15)18-13(3,4)5)14-20(16,17)10-7-6-8-19-10/h6-9,11,14H,1-5H3/t11-/m1/s1
InChIKeyIRWYSICIYSFSRU-LLVKDONJSA-N
MW319.45 g/mol
LogP2.39
Rot. Bonds5

About tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate

tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate (PubChem CID 81003022) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
PubChem CID81003022
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Nametert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4S2/c1-9(2)11(12(15)18-13(3,4)5)14-20(16,17)10-7-6-8-19-10/h6-9,11,14H,1-5H3/t11-/m1/s1
InChIKeyIRWYSICIYSFSRU-LLVKDONJSA-N
XLogP2.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanamide
CID 95567579
[(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 7977405
[2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 7977386
tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanoic acid
CID 61173993
tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 59461671
(2R)-N-(3-methoxypropyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111123
N-benzhydryl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15999909
tert-butyl (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10525284
N-cyclooctyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965302
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate?
The IUPAC name of tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate (CID 81003022) is tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate.
What is the SMILES notation for tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate?
The canonical SMILES for tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate is CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate?
The InChIKey is IRWYSICIYSFSRU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21NO4S2/c1-9(2)11(12(15)18-13(3,4)5)14-20(16,17)10-7-6-8-19-10/h6-9,11,14H,1-5H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate?
tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate has a molecular weight of 319.45 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate is sourced from PubChem (CID 81003022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).