tert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate

C13H23N3O4S — CID 104710385

IUPACtert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccnn1C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O4S/c1-9(2)11(12(17)20-13(3,4)5)15-21(18,19)10-7-8-14-16(10)6/h7-9,11,15H,1-6H3/t11-/m1/s1
InChIKeyLGINWWITTQPDTQ-LLVKDONJSA-N
MW317.41 g/mol
LogP1.06
Rot. Bonds5

About tert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate

tert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate (PubChem CID 104710385) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is tert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate
PubChem CID104710385
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Nametert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccnn1C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O4S/c1-9(2)11(12(17)20-13(3,4)5)15-21(18,19)10-7-8-14-16(10)6/h7-9,11,15H,1-6H3/t11-/m1/s1
InChIKeyLGINWWITTQPDTQ-LLVKDONJSA-N
XLogP1.06
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate?
The IUPAC name of tert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate (CID 104710385) is tert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate.
What is the SMILES notation for tert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate?
The canonical SMILES for tert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate is CC(C)[C@@H](NS(=O)(=O)c1ccnn1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate?
The InChIKey is LGINWWITTQPDTQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-9(2)11(12(17)20-13(3,4)5)15-21(18,19)10-7-8-14-16(10)6/h7-9,11,15H,1-6H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate?
tert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate has a molecular weight of 317.41 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate is sourced from PubChem (CID 104710385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).