bis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate

C23H43NO5S — CID 20656417

IUPACbis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate
SMILESCCCCC(CC)COC(=O)CC(SCCC(N)=O)C(=O)OCC(CC)CCCC
InChIInChI=1S/C23H43NO5S/c1-5-9-11-18(7-3)16-28-22(26)15-20(30-14-13-21(24)25)23(27)29-17-19(8-4)12-10-6-2/h18-20H,5-17H2,1-4H3,(H2,24,25)
InChIKeyGMLBTCQHEKUPDV-UHFFFAOYSA-N
MW445.67 g/mol
LogP4.87
Rot. Bonds19

About bis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate

bis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate (PubChem CID 20656417) has the molecular formula C23H43NO5S and a molecular weight of 445.67 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate
PubChem CID20656417
Molecular FormulaC23H43NO5S
Molecular Weight445.67 g/mol
Exact Mass445.29
IUPAC Namebis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate
SMILESCCCCC(CC)COC(=O)CC(SCCC(N)=O)C(=O)OCC(CC)CCCC
InChIInChI=1S/C23H43NO5S/c1-5-9-11-18(7-3)16-28-22(26)15-20(30-14-13-21(24)25)23(27)29-17-19(8-4)12-10-6-2/h18-20H,5-17H2,1-4H3,(H2,24,25)
InChIKeyGMLBTCQHEKUPDV-UHFFFAOYSA-N
XLogP4.87
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.67
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate?
The IUPAC name of bis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate (CID 20656417) is bis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate?
The canonical SMILES for bis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate is CCCCC(CC)COC(=O)CC(SCCC(N)=O)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate?
The InChIKey is GMLBTCQHEKUPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO5S/c1-5-9-11-18(7-3)16-28-22(26)15-20(30-14-13-21(24)25)23(27)29-17-19(8-4)12-10-6-2/h18-20H,5-17H2,1-4H3,(H2,24,25).
What are the key properties of bis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate?
bis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate has a molecular weight of 445.67 g/mol, XLogP of 4.87, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate is sourced from PubChem (CID 20656417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).