tert-butyl (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoate

C12H21N3O4S — CID 102693720

IUPACtert-butyl (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccn[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O4S/c1-8(2)10(11(16)19-12(3,4)5)15-20(17,18)9-6-7-13-14-9/h6-8,10,15H,1-5H3,(H,13,14)/t10-/m0/s1
InChIKeyNIMRKQGULPXEGT-JTQLQIEISA-N
MW303.38 g/mol
LogP1.05
Rot. Bonds5

About tert-butyl (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoate

tert-butyl (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoate (PubChem CID 102693720) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoate
PubChem CID102693720
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Nametert-butyl (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccn[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O4S/c1-8(2)10(11(16)19-12(3,4)5)15-20(17,18)9-6-7-13-14-9/h6-8,10,15H,1-5H3,(H,13,14)/t10-/m0/s1
InChIKeyNIMRKQGULPXEGT-JTQLQIEISA-N
XLogP1.05
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoate (CID 102693720) is tert-butyl (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoate is CC(C)[C@H](NS(=O)(=O)c1ccn[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoate?
The InChIKey is NIMRKQGULPXEGT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-8(2)10(11(16)19-12(3,4)5)15-20(17,18)9-6-7-13-14-9/h6-8,10,15H,1-5H3,(H,13,14)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoate?
tert-butyl (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoate has a molecular weight of 303.38 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoate is sourced from PubChem (CID 102693720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).