tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate

C15H24N2O2S — CID 116686888

IUPACtert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate
SMILESCCC(N)C(SCC(=O)OC(C)(C)C)c1ccncc1
InChIInChI=1S/C15H24N2O2S/c1-5-12(16)14(11-6-8-17-9-7-11)20-10-13(18)19-15(2,3)4/h6-9,12,14H,5,10,16H2,1-4H3
InChIKeySARMYQNVULMACQ-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.93
Rot. Bonds6

About tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate

tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate (PubChem CID 116686888) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate
PubChem CID116686888
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Nametert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate
SMILESCCC(N)C(SCC(=O)OC(C)(C)C)c1ccncc1
InChIInChI=1S/C15H24N2O2S/c1-5-12(16)14(11-6-8-17-9-7-11)20-10-13(18)19-15(2,3)4/h6-9,12,14H,5,10,16H2,1-4H3
InChIKeySARMYQNVULMACQ-UHFFFAOYSA-N
XLogP2.93
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate (CID 116686888) is tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate is CCC(N)C(SCC(=O)OC(C)(C)C)c1ccncc1.
What is the InChIKey of tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate?
The InChIKey is SARMYQNVULMACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-5-12(16)14(11-6-8-17-9-7-11)20-10-13(18)19-15(2,3)4/h6-9,12,14H,5,10,16H2,1-4H3.
What are the key properties of tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate?
tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate has a molecular weight of 296.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate is sourced from PubChem (CID 116686888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).