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

C18H21NO7 — CID 67229770

IUPAC(E)-4-[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=C/C(=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)/b10-9+
InChIKeyJGPCDSBWZLOFMI-MDZDMXLPSA-N
MW363.37 g/mol
LogP1.15
Rot. Bonds9

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

(E)-4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 67229770) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is (E)-4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid
PubChem CID67229770
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name(E)-4-[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=C/C(=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)/b10-9+
InChIKeyJGPCDSBWZLOFMI-MDZDMXLPSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid (CID 67229770) is (E)-4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-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=C/C(=O)O.
What is the InChIKey of (E)-4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is JGPCDSBWZLOFMI-MDZDMXLPSA-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)/b10-9+.
What are the key properties of (E)-4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid?
(E)-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 (E)-4-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 67229770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).