2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate

C17H27NO7S — CID 20643855

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)CSCC
InChIInChI=1S/C17H27NO7S/c1-5-26-11-13(4)25-16(21)10-18-14(19)6-7-15(20)23-8-9-24-17(22)12(2)3/h13H,2,5-11H2,1,3-4H3,(H,18,19)
InChIKeyKGOVZTVFMBZTGM-UHFFFAOYSA-N
MW389.47 g/mol
LogP1.23
Rot. Bonds13

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate

2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 20643855) has the molecular formula C17H27NO7S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID20643855
Molecular FormulaC17H27NO7S
Molecular Weight389.47 g/mol
Exact Mass389.15
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)CSCC
InChIInChI=1S/C17H27NO7S/c1-5-26-11-13(4)25-16(21)10-18-14(19)6-7-15(20)23-8-9-24-17(22)12(2)3/h13H,2,5-11H2,1,3-4H3,(H,18,19)
InChIKeyKGOVZTVFMBZTGM-UHFFFAOYSA-N
XLogP1.23
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 51.23
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-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate
CID 20643856
2-(2-Methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate
CID 20643857
2-(2-Methylprop-2-enoyloxy)ethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate
CID 20643908
2-(2-Methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate
CID 20643913
2-Prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate
CID 20643951
2-Prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate
CID 20643952
1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate;2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate;2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate;2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate;2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate
CID 159540851
(2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate
CID 165386944

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate (CID 20643855) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate is C=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)CSCC.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is KGOVZTVFMBZTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO7S/c1-5-26-11-13(4)25-16(21)10-18-14(19)6-7-15(20)23-8-9-24-17(22)12(2)3/h13H,2,5-11H2,1,3-4H3,(H,18,19).
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 389.47 g/mol, XLogP of 1.23, 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-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 20643855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).