2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate

C21H39NO8S — CID 166042263

IUPAC2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate
SMILESCOCCOCCOC(=O)OCC(C)(CO)C(=O)OCCSCCN1CCCCCC1
InChIInChI=1S/C21H39NO8S/c1-21(17-23,18-30-20(25)29-13-12-27-11-10-26-2)19(24)28-14-16-31-15-9-22-7-5-3-4-6-8-22/h23H,3-18H2,1-2H3
InChIKeyHEFXSOLTWOVRKG-UHFFFAOYSA-N
MW465.61 g/mol
LogP1.95
Rot. Bonds16

About 2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate

2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate (PubChem CID 166042263) has the molecular formula C21H39NO8S and a molecular weight of 465.61 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate
PubChem CID166042263
Molecular FormulaC21H39NO8S
Molecular Weight465.61 g/mol
Exact Mass465.24
IUPAC Name2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate
SMILESCOCCOCCOC(=O)OCC(C)(CO)C(=O)OCCSCCN1CCCCCC1
InChIInChI=1S/C21H39NO8S/c1-21(17-23,18-30-20(25)29-13-12-27-11-10-26-2)19(24)28-14-16-31-15-9-22-7-5-3-4-6-8-22/h23H,3-18H2,1-2H3
InChIKeyHEFXSOLTWOVRKG-UHFFFAOYSA-N
XLogP1.95
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(hydroxymethyl)-2-methyl-3-[2-(3-oxopropoxy)ethoxycarbonyloxy]propanoate
CID 58312472
[3-[3-[2-[2-[3-[2-[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethoxy]ethoxy]-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 71310496
2-(2-methoxyethoxy)ethyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate
CID 118000170
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-bromo-2-methylpropanoate
CID 11038281
1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate
CID 58836402
3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid
CID 140845629
1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid
CID 170842152
1-(2,2-dimethylpropyl)piperidine;1-[2-(2-methoxyethoxy)ethoxy]-2,2-dimethylpropane
CID 163709399
[3-[3-[3-[3-ethoxy-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[3-[2-[2-(ethoxymethyl)-3-[2-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoyl]oxyethoxy]-2-[2-[2-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoyl]oxyethoxy]ethoxymethyl]propoxy]ethoxy]-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylbutanoate
CID 158892241
2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate
CID 102204004
3-(2-methoxyethoxy)propanoic acid;1-propylpiperidine
CID 175288868
2-O-(2-methoxyethyl) 1-O-(2-piperidin-1-ylethyl) cyclohexane-1,2-dicarboxylate
CID 164933243

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate?
The IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate (CID 166042263) is 2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate?
The canonical SMILES for 2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate is COCCOCCOC(=O)OCC(C)(CO)C(=O)OCCSCCN1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate?
The InChIKey is HEFXSOLTWOVRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO8S/c1-21(17-23,18-30-20(25)29-13-12-27-11-10-26-2)19(24)28-14-16-31-15-9-22-7-5-3-4-6-8-22/h23H,3-18H2,1-2H3.
What are the key properties of 2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate?
2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate has a molecular weight of 465.61 g/mol, XLogP of 1.95, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate is sourced from PubChem (CID 166042263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).