2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate

C20H27N3O8 — CID 89309990

IUPAC2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OC(COC(=O)CCn1ccnc1)COC(=O)C(=C)C
InChIInChI=1S/C20H27N3O8/c1-14(2)18(25)28-10-7-22-20(27)31-16(12-30-19(26)15(3)4)11-29-17(24)5-8-23-9-6-21-13-23/h6,9,13,16H,1,3,5,7-8,10-12H2,2,4H3,(H,22,27)
InChIKeyHTENHHJQBANBTJ-UHFFFAOYSA-N
MW437.45 g/mol
LogP1.15
Rot. Bonds13

About 2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 89309990) has the molecular formula C20H27N3O8 and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID89309990
Molecular FormulaC20H27N3O8
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OC(COC(=O)CCn1ccnc1)COC(=O)C(=C)C
InChIInChI=1S/C20H27N3O8/c1-14(2)18(25)28-10-7-22-20(27)31-16(12-30-19(26)15(3)4)11-29-17(24)5-8-23-9-6-21-13-23/h6,9,13,16H,1,3,5,7-8,10-12H2,2,4H3,(H,22,27)
InChIKeyHTENHHJQBANBTJ-UHFFFAOYSA-N
XLogP1.15
TPSA135.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

[3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate
CID 158945334
propan-2-yl N-(2-imidazol-1-ylethyl)carbamate
CID 116654702
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 58059954
propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate
CID 116655262
2-(imidazole-1-carbonylamino)ethyl 2-methylprop-2-enoate
CID 67424696
2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59248520
2-ethylhexyl 3-imidazol-1-ylpropanoate
CID 58526064
2-[[1-(2-fluoroethoxy)-3-(fluoromethoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 88857837
2-[[3-[3-[2-(diethylamino)ethoxy]-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59248469
[2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate
CID 59729865
2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58975887
2-[1-(methylamino)pentan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 165000020

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 89309990) is 2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OC(COC(=O)CCn1ccnc1)COC(=O)C(=C)C.
What is the InChIKey of 2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is HTENHHJQBANBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O8/c1-14(2)18(25)28-10-7-22-20(27)31-16(12-30-19(26)15(3)4)11-29-17(24)5-8-23-9-6-21-13-23/h6,9,13,16H,1,3,5,7-8,10-12H2,2,4H3,(H,22,27).
What are the key properties of 2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 437.45 g/mol, XLogP of 1.15, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89309990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).