tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate

C15H19N3O5S — CID 171804919

IUPACtert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)c1ccc(C#N)c(S(C)(=O)=O)n1
InChIInChI=1S/C15H19N3O5S/c1-15(2,3)23-12(19)7-8-17-13(20)11-6-5-10(9-16)14(18-11)24(4,21)22/h5-6H,7-8H2,1-4H3,(H,17,20)
InChIKeyBSSPBRHATPGIHK-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.82
Rot. Bonds5

About tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate

tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate (PubChem CID 171804919) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate
PubChem CID171804919
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Nametert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)c1ccc(C#N)c(S(C)(=O)=O)n1
InChIInChI=1S/C15H19N3O5S/c1-15(2,3)23-12(19)7-8-17-13(20)11-6-5-10(9-16)14(18-11)24(4,21)22/h5-6H,7-8H2,1-4H3,(H,17,20)
InChIKeyBSSPBRHATPGIHK-UHFFFAOYSA-N
XLogP0.82
TPSA126.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate?
The IUPAC name of tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate (CID 171804919) is tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)c1ccc(C#N)c(S(C)(=O)=O)n1.
What is the InChIKey of tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate?
The InChIKey is BSSPBRHATPGIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-15(2,3)23-12(19)7-8-17-13(20)11-6-5-10(9-16)14(18-11)24(4,21)22/h5-6H,7-8H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate?
tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate has a molecular weight of 353.40 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 171804919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).