2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate

C16H32N2O4S2 — CID 163985834

IUPAC2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate
SMILESCCCN(CCNC)CCC(=O)OCCSSCCOC(=O)CC
InChIInChI=1S/C16H32N2O4S2/c1-4-8-18(10-7-17-3)9-6-16(20)22-12-14-24-23-13-11-21-15(19)5-2/h17H,4-14H2,1-3H3
InChIKeyTWFRUKCMNHCOET-UHFFFAOYSA-N
MW380.58 g/mol
LogP2.19
Rot. Bonds16

About 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate

2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate (PubChem CID 163985834) has the molecular formula C16H32N2O4S2 and a molecular weight of 380.58 g/mol. Its IUPAC name is 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate.

Molecular Properties

Compound Name2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate
PubChem CID163985834
Molecular FormulaC16H32N2O4S2
Molecular Weight380.58 g/mol
Exact Mass380.18
IUPAC Name2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate
SMILESCCCN(CCNC)CCC(=O)OCCSSCCOC(=O)CC
InChIInChI=1S/C16H32N2O4S2/c1-4-8-18(10-7-17-3)9-6-16(20)22-12-14-24-23-13-11-21-15(19)5-2/h17H,4-14H2,1-3H3
InChIKeyTWFRUKCMNHCOET-UHFFFAOYSA-N
XLogP2.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 171492329
2-methoxyethyl 3-[[3-(2-methoxyethoxy)-3-oxopropyl]-[2-(methylamino)ethyl]amino]propanoate
CID 169151963
2-(octyldisulfanyl)ethyl 3-[2-[2-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 164608509
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
2-(octyldisulfanyl)ethyl 3-[3-[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-(3-hydroxypropyl)amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 174253102
2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182869
ethyl 3-[(3-ethoxy-3-oxopropyl)-propylamino]propanoate
CID 11368942
2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid
CID 158364163
2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182870
methane;methyl 3-[2-aminoethyl(propyl)amino]propanoate;tetradecyl 3-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyl-methylamino]propanoate;tetradecyl 3-[2-(methylamino)ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate;tetradecyl 6-(methylamino)hexanoate;tetradecyl 6-[methyl-(3-oxo-3-tetradecoxypropyl)amino]hexanoate
CID 158814150
2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate
CID 158543968
propyl 3-[butyl-(3-oxo-3-propoxypropyl)amino]propanoate
CID 58040528

Frequently Asked Questions

What is the IUPAC name of 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate?
The IUPAC name of 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate (CID 163985834) is 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate.
What is the SMILES notation for 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate?
The canonical SMILES for 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate is CCCN(CCNC)CCC(=O)OCCSSCCOC(=O)CC.
What is the InChIKey of 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate?
The InChIKey is TWFRUKCMNHCOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4S2/c1-4-8-18(10-7-17-3)9-6-16(20)22-12-14-24-23-13-11-21-15(19)5-2/h17H,4-14H2,1-3H3.
What are the key properties of 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate?
2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate has a molecular weight of 380.58 g/mol, XLogP of 2.19, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-[2-(methylamino)ethyl-propylamino]propanoate is sourced from PubChem (CID 163985834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).