4-oxo-4-(2-phenylethylamino)but-2-enoate

C12H12NO3- — CID 4295155

IUPAC4-oxo-4-(2-phenylethylamino)but-2-enoate
SMILESO=C([O-])C=CC(=O)NCCc1ccccc1
InChIInChI=1S/C12H13NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,13,14)(H,15,16)/p-1
InChIKeyIREPTAJLMFBTRP-UHFFFAOYSA-M
MW218.23 g/mol
LogP-0.35
Rot. Bonds5

About 4-oxo-4-(2-phenylethylamino)but-2-enoate

4-oxo-4-(2-phenylethylamino)but-2-enoate (PubChem CID 4295155) has the molecular formula C12H12NO3- and a molecular weight of 218.23 g/mol. Its IUPAC name is 4-oxo-4-(2-phenylethylamino)but-2-enoate.

Molecular Properties

Compound Name4-oxo-4-(2-phenylethylamino)but-2-enoate
PubChem CID4295155
Molecular FormulaC12H12NO3-
Molecular Weight218.23 g/mol
Exact Mass218.08
IUPAC Name4-oxo-4-(2-phenylethylamino)but-2-enoate
SMILESO=C([O-])C=CC(=O)NCCc1ccccc1
InChIInChI=1S/C12H13NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,13,14)(H,15,16)/p-1
InChIKeyIREPTAJLMFBTRP-UHFFFAOYSA-M
XLogP-0.35
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,6-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 732568
(E)-3-(furan-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 790283
4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 71379311
(Z)-4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 91975323
(E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid
CID 10434059
(E)-N-(2-phenylethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 930103
(E)-3-(2,3-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 127030404
(2E,4E)-8-bromo-N-(2-phenylethyl)octa-2,4-dienamide
CID 166438872
(E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid
CID 115177298
4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid
CID 4548807
2-phenylethylcarbamothioic S-acid
CID 11116669
molecular hydrogen;2-phenylethylcarbamic acid
CID 145072858

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-phenylethylamino)but-2-enoate?
The IUPAC name of 4-oxo-4-(2-phenylethylamino)but-2-enoate (CID 4295155) is 4-oxo-4-(2-phenylethylamino)but-2-enoate.
What is the SMILES notation for 4-oxo-4-(2-phenylethylamino)but-2-enoate?
The canonical SMILES for 4-oxo-4-(2-phenylethylamino)but-2-enoate is O=C([O-])C=CC(=O)NCCc1ccccc1.
What is the InChIKey of 4-oxo-4-(2-phenylethylamino)but-2-enoate?
The InChIKey is IREPTAJLMFBTRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,13,14)(H,15,16)/p-1.
What are the key properties of 4-oxo-4-(2-phenylethylamino)but-2-enoate?
4-oxo-4-(2-phenylethylamino)but-2-enoate has a molecular weight of 218.23 g/mol, XLogP of -0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-phenylethylamino)but-2-enoate is sourced from PubChem (CID 4295155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).