2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate

C15H23NO7S — CID 20643952

IUPAC2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCSCC
InChIInChI=1S/C15H23NO7S/c1-3-13(18)21-7-8-22-14(19)6-5-12(17)16-11-15(20)23-9-10-24-4-2/h3H,1,4-11H2,2H3,(H,16,17)
InChIKeyXQNKNIVIVMVNRN-UHFFFAOYSA-N
MW361.42 g/mol
LogP0.45
Rot. Bonds13

About 2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate

2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 20643952) has the molecular formula C15H23NO7S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID20643952
Molecular FormulaC15H23NO7S
Molecular Weight361.42 g/mol
Exact Mass361.12
IUPAC Name2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCSCC
InChIInChI=1S/C15H23NO7S/c1-3-13(18)21-7-8-22-14(19)6-5-12(17)16-11-15(20)23-9-10-24-4-2/h3H,1,4-11H2,2H3,(H,16,17)
InChIKeyXQNKNIVIVMVNRN-UHFFFAOYSA-N
XLogP0.45
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate (CID 20643952) is 2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate is C=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCSCC.
What is the InChIKey of 2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is XQNKNIVIVMVNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO7S/c1-3-13(18)21-7-8-22-14(19)6-5-12(17)16-11-15(20)23-9-10-24-4-2/h3H,1,4-11H2,2H3,(H,16,17).
What are the key properties of 2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate?
2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 361.42 g/mol, XLogP of 0.45, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 20643952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).