tert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate

C13H17N3O4S — CID 106546546

IUPACtert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate
SMILESC[C@@H](NS(=O)(=O)c1cccnc1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17N3O4S/c1-9(12(17)20-13(2,3)4)16-21(18,19)11-6-5-7-15-10(11)8-14/h5-7,9,16H,1-4H3/t9-/m1/s1
InChIKeyUDRXNYMCQLJKJI-SECBINFHSA-N
MW311.36 g/mol
LogP0.96
Rot. Bonds4

About tert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate

tert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate (PubChem CID 106546546) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate
PubChem CID106546546
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Nametert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate
SMILESC[C@@H](NS(=O)(=O)c1cccnc1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17N3O4S/c1-9(12(17)20-13(2,3)4)16-21(18,19)11-6-5-7-15-10(11)8-14/h5-7,9,16H,1-4H3/t9-/m1/s1
InChIKeyUDRXNYMCQLJKJI-SECBINFHSA-N
XLogP0.96
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanamide
CID 106545736
3-[(2-cyano-3-pyridinyl)sulfonylamino]butanoic acid
CID 106593255
2-cyano-N-(1-methoxypropan-2-yl)pyridine-3-sulfonamide
CID 106545154
2-cyano-N-(2,2,3-trimethylbutyl)pyridine-3-sulfonamide
CID 106546835
2-cyano-N-(4-methoxybutan-2-yl)pyridine-3-sulfonamide
CID 106545893
2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)pyridine-3-sulfonamide
CID 106546179
2-cyano-N-[(2S)-2-hydroxypropyl]pyridine-3-sulfonamide
CID 106546656
2-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-sulfonamide
CID 106545998
2-cyano-N-(4-methylsulfanylbutan-2-yl)pyridine-3-sulfonamide
CID 106546133
N-(2-amino-1-cyclohexylethyl)-2-cyanopyridine-3-sulfonamide
CID 106598645
2-cyano-N-(4-hydroxy-1-methoxybutan-2-yl)pyridine-3-sulfonamide
CID 106546616
(2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid
CID 107144955

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate (CID 106546546) is tert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate is C[C@@H](NS(=O)(=O)c1cccnc1C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate?
The InChIKey is UDRXNYMCQLJKJI-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-9(12(17)20-13(2,3)4)16-21(18,19)11-6-5-7-15-10(11)8-14/h5-7,9,16H,1-4H3/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate?
tert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate has a molecular weight of 311.36 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2-cyano-3-pyridinyl)sulfonylamino]propanoate is sourced from PubChem (CID 106546546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).