1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate

C18H21NO7 — CID 9015550

IUPAC1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)N[C@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C18H21NO7/c1-3-25-16(21)9-10-17(22)26-12-15(20)19-14(18(23)24-2)11-13-7-5-4-6-8-13/h4-10,14H,3,11-12H2,1-2H3,(H,19,20)/b10-9+/t14-/m1/s1
InChIKeyXURIQTXPEOWMOZ-ATWMFIQVSA-N
MW363.37 g/mol
LogP0.55
Rot. Bonds9

About 1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate (PubChem CID 9015550) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate
PubChem CID9015550
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)N[C@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C18H21NO7/c1-3-25-16(21)9-10-17(22)26-12-15(20)19-14(18(23)24-2)11-13-7-5-4-6-8-13/h4-10,14H,3,11-12H2,1-2H3,(H,19,20)/b10-9+/t14-/m1/s1
InChIKeyXURIQTXPEOWMOZ-ATWMFIQVSA-N
XLogP0.55
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.55
H-Bond Donors ≤ 51
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 1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46607823
methyl (2S)-2-[[2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 9289122
methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 9010213
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-but-2-enoate
CID 7981212
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-methylbenzoate
CID 55397418
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197641
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397412
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate (CID 9015550) is 1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)N[C@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate?
The InChIKey is XURIQTXPEOWMOZ-ATWMFIQVSA-N. The full InChI is InChI=1S/C18H21NO7/c1-3-25-16(21)9-10-17(22)26-12-15(20)19-14(18(23)24-2)11-13-7-5-4-6-8-13/h4-10,14H,3,11-12H2,1-2H3,(H,19,20)/b10-9+/t14-/m1/s1.
What are the key properties of 1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate has a molecular weight of 363.37 g/mol, XLogP of 0.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate is sourced from PubChem (CID 9015550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).