4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate

C19H23NO7 — CID 59202058

IUPAC4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)C(C)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C19H23NO7/c1-4-26-18(23)13-20(12-15-8-6-5-7-9-15)19(24)14(2)27-17(22)11-10-16(21)25-3/h5-11,14H,4,12-13H2,1-3H3/b11-10+
InChIKeyUEDNHELGBRJPQU-ZHACJKMWSA-N
MW377.39 g/mol
LogP1.24
Rot. Bonds9

About 4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 59202058) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is 4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID59202058
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)C(C)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C19H23NO7/c1-4-26-18(23)13-20(12-15-8-6-5-7-9-15)19(24)14(2)27-17(22)11-10-16(21)25-3/h5-11,14H,4,12-13H2,1-3H3/b11-10+
InChIKeyUEDNHELGBRJPQU-ZHACJKMWSA-N
XLogP1.24
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Related Compounds

ethyl 2-[(2-amino-3-phenylpropanoyl)-benzylamino]acetate
CID 22721819
ethyl 2-[3-aminobutanoyl(benzyl)amino]acetate
CID 120873605
ethyl 2-[benzyl-(2-propan-2-yloxyacetyl)amino]acetate
CID 20799038
1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate
CID 87706748
methyl 2-[2-aminobutanoyl(benzyl)amino]acetate
CID 54872543
methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate
CID 61163965
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 55319467
methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 77254120
ethyl 2-[benzyl(phenoxycarbonyl)amino]acetate
CID 163811694
ethyl 2-[benzyl(pent-4-enoyl)amino]acetate
CID 78917941
ethyl 2-[benzyl(1-methoxypropan-2-yl)amino]acetate
CID 79006267

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate (CID 59202058) is 4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate is CCOC(=O)CN(Cc1ccccc1)C(=O)C(C)OC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is UEDNHELGBRJPQU-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H23NO7/c1-4-26-18(23)13-20(12-15-8-6-5-7-9-15)19(24)14(2)27-17(22)11-10-16(21)25-3/h5-11,14H,4,12-13H2,1-3H3/b11-10+.
What are the key properties of 4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 377.39 g/mol, XLogP of 1.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 59202058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).