propyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate

C13H26N2O3S — CID 122419376

IUPACpropyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate
SMILESCCCOC(=O)CCCCSCCC(=O)NCCN
InChIInChI=1S/C13H26N2O3S/c1-2-9-18-13(17)5-3-4-10-19-11-6-12(16)15-8-7-14/h2-11,14H2,1H3,(H,15,16)
InChIKeyYTGZWKAWCWSXIR-UHFFFAOYSA-N
MW290.43 g/mol
LogP1.31
Rot. Bonds12

About propyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate

propyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate (PubChem CID 122419376) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is propyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate.

Molecular Properties

Compound Namepropyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate
PubChem CID122419376
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Namepropyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate
SMILESCCCOC(=O)CCCCSCCC(=O)NCCN
InChIInChI=1S/C13H26N2O3S/c1-2-9-18-13(17)5-3-4-10-19-11-6-12(16)15-8-7-14/h2-11,14H2,1H3,(H,15,16)
InChIKeyYTGZWKAWCWSXIR-UHFFFAOYSA-N
XLogP1.31
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 propyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate?
The IUPAC name of propyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate (CID 122419376) is propyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate.
What is the SMILES notation for propyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate?
The canonical SMILES for propyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate is CCCOC(=O)CCCCSCCC(=O)NCCN.
What is the InChIKey of propyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate?
The InChIKey is YTGZWKAWCWSXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-2-9-18-13(17)5-3-4-10-19-11-6-12(16)15-8-7-14/h2-11,14H2,1H3,(H,15,16).
What are the key properties of propyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate?
propyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate has a molecular weight of 290.43 g/mol, XLogP of 1.31, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[3-(2-aminoethylamino)-3-oxopropyl]sulfanylpentanoate is sourced from PubChem (CID 122419376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).