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

C24H45NO5S — CID 20764784

IUPACbis(2-ethylhexyl) 3-(3-amino-3-oxopropyl)sulfanylpentanedioate
SMILESCCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)SCCC(N)=O
InChIInChI=1S/C24H45NO5S/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/h19-21H,5-18H2,1-4H3,(H2,25,26)
InChIKeyOJEPKMAYIUXSPS-UHFFFAOYSA-N
MW459.69 g/mol
LogP5.26
Rot. Bonds20

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

bis(2-ethylhexyl) 3-(3-amino-3-oxopropyl)sulfanylpentanedioate (PubChem CID 20764784) has the molecular formula C24H45NO5S and a molecular weight of 459.69 g/mol. Its IUPAC name is bis(2-ethylhexyl) 3-(3-amino-3-oxopropyl)sulfanylpentanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 3-(3-amino-3-oxopropyl)sulfanylpentanedioate
PubChem CID20764784
Molecular FormulaC24H45NO5S
Molecular Weight459.69 g/mol
Exact Mass459.30
IUPAC Namebis(2-ethylhexyl) 3-(3-amino-3-oxopropyl)sulfanylpentanedioate
SMILESCCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)SCCC(N)=O
InChIInChI=1S/C24H45NO5S/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/h19-21H,5-18H2,1-4H3,(H2,25,26)
InChIKeyOJEPKMAYIUXSPS-UHFFFAOYSA-N
XLogP5.26
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.69
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Bis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate
CID 20656417
Bis(2-ethylhexyl) 3-propylsulfanylpentanedioate
CID 20764785
CID 59735666
CID 59735666
CID 59955500
CID 59955500
CID 59990214
CID 59990214
CID 59990220
CID 59990220
Bis(2-ethylhexyl) 3-(3-amino-3-hydroxypropyl)sulfanylpentanedioate
CID 89264162
Bis(2-ethylhexyl) 3-[3-(dimethylamino)-3-oxopropyl]sulfanylpentanedioate
CID 140465444

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 3-(3-amino-3-oxopropyl)sulfanylpentanedioate?
The IUPAC name of bis(2-ethylhexyl) 3-(3-amino-3-oxopropyl)sulfanylpentanedioate (CID 20764784) is bis(2-ethylhexyl) 3-(3-amino-3-oxopropyl)sulfanylpentanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 3-(3-amino-3-oxopropyl)sulfanylpentanedioate?
The canonical SMILES for bis(2-ethylhexyl) 3-(3-amino-3-oxopropyl)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-oxopropyl)sulfanylpentanedioate?
The InChIKey is OJEPKMAYIUXSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO5S/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/h19-21H,5-18H2,1-4H3,(H2,25,26).
What are the key properties of bis(2-ethylhexyl) 3-(3-amino-3-oxopropyl)sulfanylpentanedioate?
bis(2-ethylhexyl) 3-(3-amino-3-oxopropyl)sulfanylpentanedioate has a molecular weight of 459.69 g/mol, XLogP of 5.26, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 3-(3-amino-3-oxopropyl)sulfanylpentanedioate is sourced from PubChem (CID 20764784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).