bis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate

C24H47NO5S — CID 89264162

IUPACbis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate
SMILESCCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)SCCC(N)O
InChIInChI=1S/C24H47NO5S/c1-5-9-11-19(7-3)17-29-23(27)15-21(31-14-13-22(25)26)16-24(28)30-18-20(8-4)12-10-6-2/h19-22,26H,5-18,25H2,1-4H3
InChIKeyANXCPRGFQANWGH-UHFFFAOYSA-N
MW461.71 g/mol
LogP5.05
Rot. Bonds20

About bis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate

bis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate (PubChem CID 89264162) has the molecular formula C24H47NO5S and a molecular weight of 461.71 g/mol. Its IUPAC name is bis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate
PubChem CID89264162
Molecular FormulaC24H47NO5S
Molecular Weight461.71 g/mol
Exact Mass461.32
IUPAC Namebis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate
SMILESCCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)SCCC(N)O
InChIInChI=1S/C24H47NO5S/c1-5-9-11-19(7-3)17-29-23(27)15-21(31-14-13-22(25)26)16-24(28)30-18-20(8-4)12-10-6-2/h19-22,26H,5-18,25H2,1-4H3
InChIKeyANXCPRGFQANWGH-UHFFFAOYSA-N
XLogP5.05
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.71
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate?
The IUPAC name of bis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate (CID 89264162) is bis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate?
The canonical SMILES for bis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate is CCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)SCCC(N)O.
What is the InChIKey of bis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate?
The InChIKey is ANXCPRGFQANWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO5S/c1-5-9-11-19(7-3)17-29-23(27)15-21(31-14-13-22(25)26)16-24(28)30-18-20(8-4)12-10-6-2/h19-22,26H,5-18,25H2,1-4H3.
What are the key properties of bis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate?
bis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate has a molecular weight of 461.71 g/mol, XLogP of 5.05, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate is sourced from PubChem (CID 89264162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).