2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate

C18H29NO8 — CID 20643911

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NCCC(=O)OC(C)(C)COC
InChIInChI=1S/C18H29NO8/c1-13(2)17(23)26-11-10-25-15(21)7-6-14(20)19-9-8-16(22)27-18(3,4)12-24-5/h1,6-12H2,2-5H3,(H,19,20)
InChIKeyNGGCHHJNJUDIOD-UHFFFAOYSA-N
MW387.43 g/mol
LogP0.90
Rot. Bonds13

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate

2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate (PubChem CID 20643911) has the molecular formula C18H29NO8 and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate
PubChem CID20643911
Molecular FormulaC18H29NO8
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NCCC(=O)OC(C)(C)COC
InChIInChI=1S/C18H29NO8/c1-13(2)17(23)26-11-10-25-15(21)7-6-14(20)19-9-8-16(22)27-18(3,4)12-24-5/h1,6-12H2,2-5H3,(H,19,20)
InChIKeyNGGCHHJNJUDIOD-UHFFFAOYSA-N
XLogP0.90
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 50.90
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-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate (CID 20643911) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate is C=C(C)C(=O)OCCOC(=O)CCC(=O)NCCC(=O)OC(C)(C)COC.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate?
The InChIKey is NGGCHHJNJUDIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO8/c1-13(2)17(23)26-11-10-25-15(21)7-6-14(20)19-9-8-16(22)27-18(3,4)12-24-5/h1,6-12H2,2-5H3,(H,19,20).
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate has a molecular weight of 387.43 g/mol, XLogP of 0.90, 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-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-4-oxobutanoate is sourced from PubChem (CID 20643911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).