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

C15H23NO8 — CID 20643954

IUPAC2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)COC
InChIInChI=1S/C15H23NO8/c1-4-13(18)22-7-8-23-14(19)6-5-12(17)16-9-15(20)24-11(2)10-21-3/h4,11H,1,5-10H2,2-3H3,(H,16,17)
InChIKeyKGQTYQVDKYJERA-UHFFFAOYSA-N
MW345.35 g/mol
LogP-0.27
Rot. Bonds12

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

2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 20643954) has the molecular formula C15H23NO8 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID20643954
Molecular FormulaC15H23NO8
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)COC
InChIInChI=1S/C15H23NO8/c1-4-13(18)22-7-8-23-14(19)6-5-12(17)16-9-15(20)24-11(2)10-21-3/h4,11H,1,5-10H2,2-3H3,(H,16,17)
InChIKeyKGQTYQVDKYJERA-UHFFFAOYSA-N
XLogP-0.27
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 5-0.27
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-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate (CID 20643954) is 2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate is C=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)COC.
What is the InChIKey of 2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is KGQTYQVDKYJERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO8/c1-4-13(18)22-7-8-23-14(19)6-5-12(17)16-9-15(20)24-11(2)10-21-3/h4,11H,1,5-10H2,2-3H3,(H,16,17).
What are the key properties of 2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate?
2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 345.35 g/mol, XLogP of -0.27, 12 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-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 20643954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).