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

C17H27NO8 — CID 20643913

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)(C)COC
InChIInChI=1S/C17H27NO8/c1-12(2)16(22)25-9-8-24-14(20)7-6-13(19)18-10-15(21)26-17(3,4)11-23-5/h1,6-11H2,2-5H3,(H,18,19)
InChIKeyRHVVPJJUHBDXAX-UHFFFAOYSA-N
MW373.40 g/mol
LogP0.51
Rot. Bonds12

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

2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 20643913) has the molecular formula C17H27NO8 and a molecular weight of 373.40 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID20643913
Molecular FormulaC17H27NO8
Molecular Weight373.40 g/mol
Exact Mass373.17
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)(C)COC
InChIInChI=1S/C17H27NO8/c1-12(2)16(22)25-9-8-24-14(20)7-6-13(19)18-10-15(21)26-17(3,4)11-23-5/h1,6-11H2,2-5H3,(H,18,19)
InChIKeyRHVVPJJUHBDXAX-UHFFFAOYSA-N
XLogP0.51
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 50.51
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-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate (CID 20643913) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate is C=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)(C)COC.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is RHVVPJJUHBDXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO8/c1-12(2)16(22)25-9-8-24-14(20)7-6-13(19)18-10-15(21)26-17(3,4)11-23-5/h1,6-11H2,2-5H3,(H,18,19).
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 373.40 g/mol, XLogP of 0.51, 12 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-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 20643913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).