2-prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate

C17H27NO7S — CID 20643946

IUPAC2-prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)NCCC(=O)OC(C)(C)CSC
InChIInChI=1S/C17H27NO7S/c1-5-14(20)23-10-11-24-15(21)7-6-13(19)18-9-8-16(22)25-17(2,3)12-26-4/h5H,1,6-12H2,2-4H3,(H,18,19)
InChIKeyDZADWPXVPZADRA-UHFFFAOYSA-N
MW389.47 g/mol
LogP1.23
Rot. Bonds13

About 2-prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate

2-prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate (PubChem CID 20643946) has the molecular formula C17H27NO7S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate
PubChem CID20643946
Molecular FormulaC17H27NO7S
Molecular Weight389.47 g/mol
Exact Mass389.15
IUPAC Name2-prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)NCCC(=O)OC(C)(C)CSC
InChIInChI=1S/C17H27NO7S/c1-5-14(20)23-10-11-24-15(21)7-6-13(19)18-9-8-16(22)25-17(2,3)12-26-4/h5H,1,6-12H2,2-4H3,(H,18,19)
InChIKeyDZADWPXVPZADRA-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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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate (CID 20643946) is 2-prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate is C=CC(=O)OCCOC(=O)CCC(=O)NCCC(=O)OC(C)(C)CSC.
What is the InChIKey of 2-prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate?
The InChIKey is DZADWPXVPZADRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO7S/c1-5-14(20)23-10-11-24-15(21)7-6-13(19)18-9-8-16(22)25-17(2,3)12-26-4/h5H,1,6-12H2,2-4H3,(H,18,19).
What are the key properties of 2-prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate?
2-prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]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-prop-2-enoyloxyethyl 4-[[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate is sourced from PubChem (CID 20643946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).