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

C15H19N3O5S — CID 171804902

IUPACtert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-3-carbonyl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)c1cnc(S(C)(=O)=O)c(C#N)c1
InChIInChI=1S/C15H19N3O5S/c1-15(2,3)23-12(19)5-6-17-13(20)11-7-10(8-16)14(18-9-11)24(4,21)22/h7,9H,5-6H2,1-4H3,(H,17,20)
InChIKeyLJGRCZDLFKSZHR-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.82
Rot. Bonds5

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

tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-3-carbonyl)amino]propanoate (PubChem CID 171804902) 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-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-3-carbonyl)amino]propanoate
PubChem CID171804902
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Nametert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-3-carbonyl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)c1cnc(S(C)(=O)=O)c(C#N)c1
InChIInChI=1S/C15H19N3O5S/c1-15(2,3)23-12(19)5-6-17-13(20)11-7-10(8-16)14(18-9-11)24(4,21)22/h7,9H,5-6H2,1-4H3,(H,17,20)
InChIKeyLJGRCZDLFKSZHR-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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Related Compounds

tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate
CID 171804919
tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 171647558
tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate
CID 58554111
tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate
CID 69058505
tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate
CID 57103307
methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate
CID 10027737
tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate
CID 159141473
tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate
CID 58554118
3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate
CID 139614946
tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate
CID 68849508
5-cyano-6-methylsulfanyl-N-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]ethyl]amino]propyl]pyridine-3-carboxamide;ethane
CID 171818187
tert-butyl N-[4-(6-amino-5-cyano-3-pyridinyl)but-3-enyl]carbamate
CID 170490568

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-3-carbonyl)amino]propanoate?
The IUPAC name of tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-3-carbonyl)amino]propanoate (CID 171804902) is tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-3-carbonyl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-3-carbonyl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-3-carbonyl)amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)c1cnc(S(C)(=O)=O)c(C#N)c1.
What is the InChIKey of tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-3-carbonyl)amino]propanoate?
The InChIKey is LJGRCZDLFKSZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-15(2,3)23-12(19)5-6-17-13(20)11-7-10(8-16)14(18-9-11)24(4,21)22/h7,9H,5-6H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-3-carbonyl)amino]propanoate?
tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-3-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-3-carbonyl)amino]propanoate is sourced from PubChem (CID 171804902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).