[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate

C20H26N2O6 — CID 7977128

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
SMILESCCCNC(=O)NC(=O)COC(=O)/C=C/c1cc2c(cc1OCC)C[C@H](C)O2
InChIInChI=1S/C20H26N2O6/c1-4-8-21-20(25)22-18(23)12-27-19(24)7-6-14-10-17-15(9-13(3)28-17)11-16(14)26-5-2/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H2,21,22,23,25)/b7-6+/t13-/m0/s1
InChIKeyJKDIMGVUMUMGLV-YBJDMEARSA-N
MW390.44 g/mol
LogP2.20
Rot. Bonds8

About [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate

[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate (PubChem CID 7977128) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
PubChem CID7977128
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
SMILESCCCNC(=O)NC(=O)COC(=O)/C=C/c1cc2c(cc1OCC)C[C@H](C)O2
InChIInChI=1S/C20H26N2O6/c1-4-8-21-20(25)22-18(23)12-27-19(24)7-6-14-10-17-15(9-13(3)28-17)11-16(14)26-5-2/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H2,21,22,23,25)/b7-6+/t13-/m0/s1
InChIKeyJKDIMGVUMUMGLV-YBJDMEARSA-N
XLogP2.20
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7977010
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8567057
[2-(tert-butylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7976914
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7976962
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8567071
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8639942
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8949039
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8949095
(E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 7946123
(E)-1-(1,3-benzodioxol-5-yl)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one
CID 7515271

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate (CID 7977128) is [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate is CCCNC(=O)NC(=O)COC(=O)/C=C/c1cc2c(cc1OCC)C[C@H](C)O2.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
The InChIKey is JKDIMGVUMUMGLV-YBJDMEARSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-4-8-21-20(25)22-18(23)12-27-19(24)7-6-14-10-17-15(9-13(3)28-17)11-16(14)26-5-2/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H2,21,22,23,25)/b7-6+/t13-/m0/s1.
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate has a molecular weight of 390.44 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate is sourced from PubChem (CID 7977128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).