ethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate

C16H29NO5S — CID 164992621

IUPACethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate
SMILESCCOC(=O)CCSCCN(CCC(C)=O)CCC(=O)OCC
InChIInChI=1S/C16H29NO5S/c1-4-21-15(19)7-10-17(9-6-14(3)18)11-13-23-12-8-16(20)22-5-2/h4-13H2,1-3H3
InChIKeyZNNYHJDSPCKWCH-UHFFFAOYSA-N
MW347.48 g/mol
LogP1.91
Rot. Bonds14

About ethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate

ethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate (PubChem CID 164992621) has the molecular formula C16H29NO5S and a molecular weight of 347.48 g/mol. Its IUPAC name is ethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate
PubChem CID164992621
Molecular FormulaC16H29NO5S
Molecular Weight347.48 g/mol
Exact Mass347.18
IUPAC Nameethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate
SMILESCCOC(=O)CCSCCN(CCC(C)=O)CCC(=O)OCC
InChIInChI=1S/C16H29NO5S/c1-4-21-15(19)7-10-17(9-6-14(3)18)11-13-23-12-8-16(20)22-5-2/h4-13H2,1-3H3
InChIKeyZNNYHJDSPCKWCH-UHFFFAOYSA-N
XLogP1.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.91
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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Related Compounds

ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate
CID 154659479
3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid
CID 166841430
ethyl 3-[2-[bis(3-ethoxy-3-oxopropyl)amino]ethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 87322437
ethyl 3-[(3-ethoxy-3-oxopropyl)-propylamino]propanoate
CID 11368942
2-(2-ethoxyethoxy)ethyl 3-[2-(diethylamino)ethylsulfanyl]propanoate
CID 164738857
ethyl 3-[2-ethoxyethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 151749760
ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 11406516
methyl 3-[2-[bis(3-oxobutyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 89253634
4-[2-[2-[bis(3-oxobutyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(3-oxobutyl)amino]butan-2-one
CID 168813653
2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate
CID 58939640
acetic acid;ethyl 4-oxopentanoate
CID 173361245
ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate
CID 66228269

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate?
The IUPAC name of ethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate (CID 164992621) is ethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate?
The canonical SMILES for ethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate is CCOC(=O)CCSCCN(CCC(C)=O)CCC(=O)OCC.
What is the InChIKey of ethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate?
The InChIKey is ZNNYHJDSPCKWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5S/c1-4-21-15(19)7-10-17(9-6-14(3)18)11-13-23-12-8-16(20)22-5-2/h4-13H2,1-3H3.
What are the key properties of ethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate?
ethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate has a molecular weight of 347.48 g/mol, XLogP of 1.91, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate is sourced from PubChem (CID 164992621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).