diethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate

C24H27NO5 — CID 11015080

IUPACdiethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate
SMILESCCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@@H](/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27NO5/c1-4-29-22(27)24(25-18(3)26,23(28)30-5-2)21(20-14-10-7-11-15-20)17-16-19-12-8-6-9-13-19/h6-17,21H,4-5H2,1-3H3,(H,25,26)/b17-16+/t21-/m0/s1
InChIKeyQWXWMRXGTNPFLM-PQORCFSTSA-N
MW409.48 g/mol
LogP3.48
Rot. Bonds9

About diethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate

diethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate (PubChem CID 11015080) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate
PubChem CID11015080
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Namediethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate
SMILESCCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@@H](/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27NO5/c1-4-29-22(27)24(25-18(3)26,23(28)30-5-2)21(20-14-10-7-11-15-20)17-16-19-12-8-6-9-13-19/h6-17,21H,4-5H2,1-3H3,(H,25,26)/b17-16+/t21-/m0/s1
InChIKeyQWXWMRXGTNPFLM-PQORCFSTSA-N
XLogP3.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 11165724
ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate
CID 102471768
diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 11002654
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 102049084
ethyl acetate;stilbene
CID 159556390
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
ethyl 2-phenyl-2-[[(E)-3-phenylprop-2-enyl]amino]acetate
CID 90042137
diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate
CID 11327312
ethyl 2-hydroxy-2-methyl-3-phenylpent-4-enoate
CID 11107268
ethyl (E,2R)-2-amino-2-ethyl-5-phenylpent-4-enoate
CID 146162572
ethyl 4-acetamido-4-phenylbutanoate
CID 132511328

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate (CID 11015080) is diethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate is CCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@@H](/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of diethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate?
The InChIKey is QWXWMRXGTNPFLM-PQORCFSTSA-N. The full InChI is InChI=1S/C24H27NO5/c1-4-29-22(27)24(25-18(3)26,23(28)30-5-2)21(20-14-10-7-11-15-20)17-16-19-12-8-6-9-13-19/h6-17,21H,4-5H2,1-3H3,(H,25,26)/b17-16+/t21-/m0/s1.
What are the key properties of diethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate?
diethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate has a molecular weight of 409.48 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate is sourced from PubChem (CID 11015080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).