tert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate

C14H22N2O3S — CID 116686832

IUPACtert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCCCn1cc(N)ccc1=O
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)19-13(18)10-20-8-4-7-16-9-11(15)5-6-12(16)17/h5-6,9H,4,7-8,10,15H2,1-3H3
InChIKeyZDFCOJPOWPMCMM-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.90
Rot. Bonds6

About tert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate

tert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate (PubChem CID 116686832) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is tert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate
PubChem CID116686832
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nametert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCCCn1cc(N)ccc1=O
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)19-13(18)10-20-8-4-7-16-9-11(15)5-6-12(16)17/h5-6,9H,4,7-8,10,15H2,1-3H3
InChIKeyZDFCOJPOWPMCMM-UHFFFAOYSA-N
XLogP1.90
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate (CID 116686832) is tert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate is CC(C)(C)OC(=O)CSCCCn1cc(N)ccc1=O.
What is the InChIKey of tert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate?
The InChIKey is ZDFCOJPOWPMCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-14(2,3)19-13(18)10-20-8-4-7-16-9-11(15)5-6-12(16)17/h5-6,9H,4,7-8,10,15H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate?
tert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate has a molecular weight of 298.41 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate is sourced from PubChem (CID 116686832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).