propyl 3-[3-butylsulfanylpropyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoate

C19H37NO5S — CID 165003528

IUPACpropyl 3-[3-butylsulfanylpropyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoate
SMILESCCCCSCCCN(CCC(=O)OCCC)CCC(=O)OCCOC
InChIInChI=1S/C19H37NO5S/c1-4-6-16-26-17-7-10-20(11-8-18(21)24-13-5-2)12-9-19(22)25-15-14-23-3/h4-17H2,1-3H3
InChIKeyCHCUJRLIRRXEGI-UHFFFAOYSA-N
MW391.57 g/mol
LogP3.13
Rot. Bonds18

About propyl 3-[3-butylsulfanylpropyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoate

propyl 3-[3-butylsulfanylpropyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoate (PubChem CID 165003528) has the molecular formula C19H37NO5S and a molecular weight of 391.57 g/mol. Its IUPAC name is propyl 3-[3-butylsulfanylpropyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Namepropyl 3-[3-butylsulfanylpropyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoate
PubChem CID165003528
Molecular FormulaC19H37NO5S
Molecular Weight391.57 g/mol
Exact Mass391.24
IUPAC Namepropyl 3-[3-butylsulfanylpropyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoate
SMILESCCCCSCCCN(CCC(=O)OCCC)CCC(=O)OCCOC
InChIInChI=1S/C19H37NO5S/c1-4-6-16-26-17-7-10-20(11-8-18(21)24-13-5-2)12-9-19(22)25-15-14-23-3/h4-17H2,1-3H3
InChIKeyCHCUJRLIRRXEGI-UHFFFAOYSA-N
XLogP3.13
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.57
LogP ≤ 53.13
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

propyl 3-[butyl-(3-oxo-3-propoxypropyl)amino]propanoate
CID 58040528
tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 58566875
butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate
CID 176880609
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate
CID 58939640
2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate
CID 169068855
2-methoxyethyl 3-[3-(dimethylamino)propyl-[3-[2-[2-[2-[2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propanoate
CID 176880518
2-methoxyethyl 3-[bis(2-hydroperoxyethyl)amino]propanoate
CID 161393191
2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
CID 171658720
2-acetyloxyethyl 3-[bis(2-methoxyethyl)amino]propanoate
CID 23544922
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
CID 168851388

Frequently Asked Questions

What is the IUPAC name of propyl 3-[3-butylsulfanylpropyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoate?
The IUPAC name of propyl 3-[3-butylsulfanylpropyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoate (CID 165003528) is propyl 3-[3-butylsulfanylpropyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoate.
What is the SMILES notation for propyl 3-[3-butylsulfanylpropyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoate?
The canonical SMILES for propyl 3-[3-butylsulfanylpropyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoate is CCCCSCCCN(CCC(=O)OCCC)CCC(=O)OCCOC.
What is the InChIKey of propyl 3-[3-butylsulfanylpropyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoate?
The InChIKey is CHCUJRLIRRXEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO5S/c1-4-6-16-26-17-7-10-20(11-8-18(21)24-13-5-2)12-9-19(22)25-15-14-23-3/h4-17H2,1-3H3.
What are the key properties of propyl 3-[3-butylsulfanylpropyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoate?
propyl 3-[3-butylsulfanylpropyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoate has a molecular weight of 391.57 g/mol, XLogP of 3.13, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[3-butylsulfanylpropyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 165003528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).