2-ethylhexyl 3-[(2-amino-4-pyridinyl)sulfanyl]propanoate

C16H26N2O2S — CID 169177965

IUPAC2-ethylhexyl 3-[(2-amino-4-pyridinyl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccnc(N)c1
InChIInChI=1S/C16H26N2O2S/c1-3-5-6-13(4-2)12-20-16(19)8-10-21-14-7-9-18-15(17)11-14/h7,9,11,13H,3-6,8,10,12H2,1-2H3,(H2,17,18)
InChIKeyNWUZSUFRLBYEQV-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.91
Rot. Bonds10

About 2-ethylhexyl 3-[(2-amino-4-pyridinyl)sulfanyl]propanoate

2-ethylhexyl 3-[(2-amino-4-pyridinyl)sulfanyl]propanoate (PubChem CID 169177965) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-ethylhexyl 3-[(2-amino-4-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[(2-amino-4-pyridinyl)sulfanyl]propanoate
PubChem CID169177965
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name2-ethylhexyl 3-[(2-amino-4-pyridinyl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccnc(N)c1
InChIInChI=1S/C16H26N2O2S/c1-3-5-6-13(4-2)12-20-16(19)8-10-21-14-7-9-18-15(17)11-14/h7,9,11,13H,3-6,8,10,12H2,1-2H3,(H2,17,18)
InChIKeyNWUZSUFRLBYEQV-UHFFFAOYSA-N
XLogP3.91
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[(2-amino-4-pyridinyl)sulfanyl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[(2-amino-4-pyridinyl)sulfanyl]propanoate (CID 169177965) is 2-ethylhexyl 3-[(2-amino-4-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[(2-amino-4-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[(2-amino-4-pyridinyl)sulfanyl]propanoate is CCCCC(CC)COC(=O)CCSc1ccnc(N)c1.
What is the InChIKey of 2-ethylhexyl 3-[(2-amino-4-pyridinyl)sulfanyl]propanoate?
The InChIKey is NWUZSUFRLBYEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-5-6-13(4-2)12-20-16(19)8-10-21-14-7-9-18-15(17)11-14/h7,9,11,13H,3-6,8,10,12H2,1-2H3,(H2,17,18).
What are the key properties of 2-ethylhexyl 3-[(2-amino-4-pyridinyl)sulfanyl]propanoate?
2-ethylhexyl 3-[(2-amino-4-pyridinyl)sulfanyl]propanoate has a molecular weight of 310.46 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[(2-amino-4-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 169177965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).