2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate

C16H30N2O5S — CID 169015752

IUPAC2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate
SMILESCCC(=O)OCCN(CCOC(=O)CC)C(=O)CSCCN(C)C
InChIInChI=1S/C16H30N2O5S/c1-5-15(20)22-10-7-18(8-11-23-16(21)6-2)14(19)13-24-12-9-17(3)4/h5-13H2,1-4H3
InChIKeyTYSNADVQDCJIRP-UHFFFAOYSA-N
MW362.49 g/mol
LogP1.02
Rot. Bonds13

About 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate

2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate (PubChem CID 169015752) has the molecular formula C16H30N2O5S and a molecular weight of 362.49 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate.

Molecular Properties

Compound Name2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate
PubChem CID169015752
Molecular FormulaC16H30N2O5S
Molecular Weight362.49 g/mol
Exact Mass362.19
IUPAC Name2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate
SMILESCCC(=O)OCCN(CCOC(=O)CC)C(=O)CSCCN(C)C
InChIInChI=1S/C16H30N2O5S/c1-5-15(20)22-10-7-18(8-11-23-16(21)6-2)14(19)13-24-12-9-17(3)4/h5-13H2,1-4H3
InChIKeyTYSNADVQDCJIRP-UHFFFAOYSA-N
XLogP1.02
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 51.02
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

2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate
CID 146652353
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate
CID 170076314
2-[2-(dimethylamino)ethylsulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
CID 137466262
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123418607
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 138657805
propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate
CID 168838021
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate
CID 170076305
2-[acetyl(2-propanoyloxyethyl)amino]ethyl propanoate;yttrium
CID 169015750
[(Z)-undec-2-enyl] 6-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[6-oxo-6-[(E)-undec-2-enoxy]hexyl]amino]hexanoate
CID 118084758
2-[3-[2-(dipropylamino)-2-oxoethyl]sulfanylpropylsulfanyl]-N,N-dipropylacetamide
CID 71326230
2-[2-hydroxyethyl(methyl)amino]ethyl propanoate
CID 123682095
2-(diethylamino)ethyl propanoate;hydrochloride
CID 141390423

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate?
The IUPAC name of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate (CID 169015752) is 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate.
What is the SMILES notation for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate?
The canonical SMILES for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate is CCC(=O)OCCN(CCOC(=O)CC)C(=O)CSCCN(C)C.
What is the InChIKey of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate?
The InChIKey is TYSNADVQDCJIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O5S/c1-5-15(20)22-10-7-18(8-11-23-16(21)6-2)14(19)13-24-12-9-17(3)4/h5-13H2,1-4H3.
What are the key properties of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate?
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate has a molecular weight of 362.49 g/mol, XLogP of 1.02, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate is sourced from PubChem (CID 169015752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).