2-[2-acetyloxyethyl-[2-[2-(dimethylamino)ethylsulfanyl]acetyl]amino]ethyl acetate

C14H26N2O5S — CID 162529585

IUPAC2-[2-acetyloxyethyl-[2-[2-(dimethylamino)ethylsulfanyl]acetyl]amino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)C(=O)CSCCN(C)C
InChIInChI=1S/C14H26N2O5S/c1-12(17)20-8-5-16(6-9-21-13(2)18)14(19)11-22-10-7-15(3)4/h5-11H2,1-4H3
InChIKeyTXASUJZXBFQUHX-UHFFFAOYSA-N
MW334.44 g/mol
LogP0.24
Rot. Bonds11

About 2-[2-acetyloxyethyl-[2-[2-(dimethylamino)ethylsulfanyl]acetyl]amino]ethyl acetate

2-[2-acetyloxyethyl-[2-[2-(dimethylamino)ethylsulfanyl]acetyl]amino]ethyl acetate (PubChem CID 162529585) has the molecular formula C14H26N2O5S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[2-acetyloxyethyl-[2-[2-(dimethylamino)ethylsulfanyl]acetyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[2-acetyloxyethyl-[2-[2-(dimethylamino)ethylsulfanyl]acetyl]amino]ethyl acetate
PubChem CID162529585
Molecular FormulaC14H26N2O5S
Molecular Weight334.44 g/mol
Exact Mass334.16
IUPAC Name2-[2-acetyloxyethyl-[2-[2-(dimethylamino)ethylsulfanyl]acetyl]amino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)C(=O)CSCCN(C)C
InChIInChI=1S/C14H26N2O5S/c1-12(17)20-8-5-16(6-9-21-13(2)18)14(19)11-22-10-7-15(3)4/h5-11H2,1-4H3
InChIKeyTXASUJZXBFQUHX-UHFFFAOYSA-N
XLogP0.24
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[2-acetyloxyethyl-[2-[2-(dimethylamino)ethylsulfanyl]acetyl]amino]ethyl acetate?
The IUPAC name of 2-[2-acetyloxyethyl-[2-[2-(dimethylamino)ethylsulfanyl]acetyl]amino]ethyl acetate (CID 162529585) is 2-[2-acetyloxyethyl-[2-[2-(dimethylamino)ethylsulfanyl]acetyl]amino]ethyl acetate.
What is the SMILES notation for 2-[2-acetyloxyethyl-[2-[2-(dimethylamino)ethylsulfanyl]acetyl]amino]ethyl acetate?
The canonical SMILES for 2-[2-acetyloxyethyl-[2-[2-(dimethylamino)ethylsulfanyl]acetyl]amino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)C(=O)CSCCN(C)C.
What is the InChIKey of 2-[2-acetyloxyethyl-[2-[2-(dimethylamino)ethylsulfanyl]acetyl]amino]ethyl acetate?
The InChIKey is TXASUJZXBFQUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5S/c1-12(17)20-8-5-16(6-9-21-13(2)18)14(19)11-22-10-7-15(3)4/h5-11H2,1-4H3.
What are the key properties of 2-[2-acetyloxyethyl-[2-[2-(dimethylamino)ethylsulfanyl]acetyl]amino]ethyl acetate?
2-[2-acetyloxyethyl-[2-[2-(dimethylamino)ethylsulfanyl]acetyl]amino]ethyl acetate has a molecular weight of 334.44 g/mol, XLogP of 0.24, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyloxyethyl-[2-[2-(dimethylamino)ethylsulfanyl]acetyl]amino]ethyl acetate is sourced from PubChem (CID 162529585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).