2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate

C16H25NO7S — CID 20643951

IUPAC2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)CSCC
InChIInChI=1S/C16H25NO7S/c1-4-14(19)22-8-9-23-15(20)7-6-13(18)17-10-16(21)24-12(3)11-25-5-2/h4,12H,1,5-11H2,2-3H3,(H,17,18)
InChIKeyMSFJRJLOSWYUCR-UHFFFAOYSA-N
MW375.44 g/mol
LogP0.84
Rot. Bonds13

About 2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate

2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 20643951) has the molecular formula C16H25NO7S and a molecular weight of 375.44 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID20643951
Molecular FormulaC16H25NO7S
Molecular Weight375.44 g/mol
Exact Mass375.14
IUPAC Name2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)CSCC
InChIInChI=1S/C16H25NO7S/c1-4-14(19)22-8-9-23-15(20)7-6-13(18)17-10-16(21)24-12(3)11-25-5-2/h4,12H,1,5-11H2,2-3H3,(H,17,18)
InChIKeyMSFJRJLOSWYUCR-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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Related Compounds

2-(2-Methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate
CID 20643855
2-(2-Methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate
CID 20643856
2-Prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate
CID 20643946
2-Prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate
CID 20643952
2-Prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate
CID 20643954

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate (CID 20643951) is 2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate is C=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)CSCC.
What is the InChIKey of 2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is MSFJRJLOSWYUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7S/c1-4-14(19)22-8-9-23-15(20)7-6-13(18)17-10-16(21)24-12(3)11-25-5-2/h4,12H,1,5-11H2,2-3H3,(H,17,18).
What are the key properties of 2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate?
2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-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-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 20643951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).