1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate

C17H21NO5 — CID 126492381

IUPAC1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OC[C@H](NC(=O)CC)c1ccccc1
InChIInChI=1S/C17H21NO5/c1-3-15(19)18-14(13-8-6-5-7-9-13)12-23-17(21)11-10-16(20)22-4-2/h5-11,14H,3-4,12H2,1-2H3,(H,18,19)/b11-10+/t14-/m0/s1
InChIKeyANQCRIQRYKPDET-VNDWYCCKSA-N
MW319.36 g/mol
LogP1.92
Rot. Bonds8

About 1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate (PubChem CID 126492381) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
PubChem CID126492381
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OC[C@H](NC(=O)CC)c1ccccc1
InChIInChI=1S/C17H21NO5/c1-3-15(19)18-14(13-8-6-5-7-9-13)12-23-17(21)11-10-16(20)22-4-2/h5-11,14H,3-4,12H2,1-2H3,(H,18,19)/b11-10+/t14-/m0/s1
InChIKeyANQCRIQRYKPDET-VNDWYCCKSA-N
XLogP1.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492389
1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492397
4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate
CID 126492372
1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126483243
1-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126483096
ethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate
CID 43911865
[(2R)-2-(ethoxycarbonylamino)-2-phenylethyl] ethyl carbonate
CID 102239022
ethyl (E,5S)-5-amino-5-phenylpent-2-enoate
CID 134945701
4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate
CID 87706811
4-O-[(2S)-2-acetamido-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[(2S)-2-acetamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 159334070
1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate
CID 126492306
1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 157167527

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate (CID 126492381) is 1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OC[C@H](NC(=O)CC)c1ccccc1.
What is the InChIKey of 1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate?
The InChIKey is ANQCRIQRYKPDET-VNDWYCCKSA-N. The full InChI is InChI=1S/C17H21NO5/c1-3-15(19)18-14(13-8-6-5-7-9-13)12-23-17(21)11-10-16(20)22-4-2/h5-11,14H,3-4,12H2,1-2H3,(H,18,19)/b11-10+/t14-/m0/s1.
What are the key properties of 1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate has a molecular weight of 319.36 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 126492381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).