methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate

C26H50N2O5S — CID 135134931

IUPACmethyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate
SMILESCCCCCCCCC(CCCCCCC)OC(=O)CN(CC(=O)OC)C(=O)SCCN(C)C
InChIInChI=1S/C26H50N2O5S/c1-6-8-10-12-14-16-18-23(17-15-13-11-9-7-2)33-25(30)22-28(21-24(29)32-5)26(31)34-20-19-27(3)4/h23H,6-22H2,1-5H3
InChIKeyJERIPBFBUKGUSI-UHFFFAOYSA-N
MW502.76 g/mol
LogP5.90
Rot. Bonds21

About methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate

methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate (PubChem CID 135134931) has the molecular formula C26H50N2O5S and a molecular weight of 502.76 g/mol. Its IUPAC name is methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate
PubChem CID135134931
Molecular FormulaC26H50N2O5S
Molecular Weight502.76 g/mol
Exact Mass502.34
IUPAC Namemethyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate
SMILESCCCCCCCCC(CCCCCCC)OC(=O)CN(CC(=O)OC)C(=O)SCCN(C)C
InChIInChI=1S/C26H50N2O5S/c1-6-8-10-12-14-16-18-23(17-15-13-11-9-7-2)33-25(30)22-28(21-24(29)32-5)26(31)34-20-19-27(3)4/h23H,6-22H2,1-5H3
InChIKeyJERIPBFBUKGUSI-UHFFFAOYSA-N
XLogP5.90
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.76
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate
CID 142388207
tridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate
CID 118333975
[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate
CID 135130522
non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate
CID 163183802
[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate
CID 172522276
pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate
CID 170298047
[(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate
CID 164783096
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 135130503
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate
CID 161048224

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate (CID 135134931) is methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate is CCCCCCCCC(CCCCCCC)OC(=O)CN(CC(=O)OC)C(=O)SCCN(C)C.
What is the InChIKey of methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate?
The InChIKey is JERIPBFBUKGUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2O5S/c1-6-8-10-12-14-16-18-23(17-15-13-11-9-7-2)33-25(30)22-28(21-24(29)32-5)26(31)34-20-19-27(3)4/h23H,6-22H2,1-5H3.
What are the key properties of methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate?
methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate has a molecular weight of 502.76 g/mol, XLogP of 5.90, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 135134931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).