2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate

C16H25NO7S — CID 20643856

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCSCC
InChIInChI=1S/C16H25NO7S/c1-4-25-10-9-23-15(20)11-17-13(18)5-6-14(19)22-7-8-24-16(21)12(2)3/h2,4-11H2,1,3H3,(H,17,18)
InChIKeyWTUCXBOLAWLHPJ-UHFFFAOYSA-N
MW375.44 g/mol
LogP0.84
Rot. Bonds13

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate

2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 20643856) has the molecular formula C16H25NO7S and a molecular weight of 375.44 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID20643856
Molecular FormulaC16H25NO7S
Molecular Weight375.44 g/mol
Exact Mass375.14
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCSCC
InChIInChI=1S/C16H25NO7S/c1-4-25-10-9-23-15(20)11-17-13(18)5-6-14(19)22-7-8-24-16(21)12(2)3/h2,4-11H2,1,3H3,(H,17,18)
InChIKeyWTUCXBOLAWLHPJ-UHFFFAOYSA-N
XLogP0.84
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 50.84
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-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate (CID 20643856) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate is C=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCSCC.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is WTUCXBOLAWLHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7S/c1-4-25-10-9-23-15(20)11-17-13(18)5-6-14(19)22-7-8-24-16(21)12(2)3/h2,4-11H2,1,3H3,(H,17,18).
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 375.44 g/mol, XLogP of 0.84, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 20643856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).