4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid

C18H21NO7 — CID 67229772

IUPAC4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)C(C)OC(=O)C=CC(=O)O
InChIInChI=1S/C18H21NO7/c1-3-25-17(23)12-19(11-14-7-5-4-6-8-14)18(24)13(2)26-16(22)10-9-15(20)21/h4-10,13H,3,11-12H2,1-2H3,(H,20,21)
InChIKeyJGPCDSBWZLOFMI-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.15
Rot. Bonds9

About 4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid

4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 67229772) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid
PubChem CID67229772
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)C(C)OC(=O)C=CC(=O)O
InChIInChI=1S/C18H21NO7/c1-3-25-17(23)12-19(11-14-7-5-4-6-8-14)18(24)13(2)26-16(22)10-9-15(20)21/h4-10,13H,3,11-12H2,1-2H3,(H,20,21)
InChIKeyJGPCDSBWZLOFMI-UHFFFAOYSA-N
XLogP1.15
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate
CID 54677973
bis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate
CID 6391584
4-O-[2-(benzylamino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 6393417
ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737685
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 6011195
Methyl 1-benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54732347
ethyl 4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737680
propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737681
Ethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54737687
1,1-Dimethylethyl 2,5-dihydro-4-hydroxy-5-oxo-1-(phenylmethyl)-1H-pyrrole-3-carboxylate
CID 54691691
ethyl N-benzyl-N-methyloxamate
CID 124872
[1-(benzylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 24978657

Frequently Asked Questions

What is the IUPAC name of 4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid (CID 67229772) is 4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid is CCOC(=O)CN(Cc1ccccc1)C(=O)C(C)OC(=O)C=CC(=O)O.
What is the InChIKey of 4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is JGPCDSBWZLOFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO7/c1-3-25-17(23)12-19(11-14-7-5-4-6-8-14)18(24)13(2)26-16(22)10-9-15(20)21/h4-10,13H,3,11-12H2,1-2H3,(H,20,21).
What are the key properties of 4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid?
4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 363.37 g/mol, XLogP of 1.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 67229772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).