ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate

C15H20N2O3 — CID 58866370

IUPACethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NC(=O)C(C)(C)N)cc1
InChIInChI=1S/C15H20N2O3/c1-4-20-13(18)10-7-11-5-8-12(9-6-11)17-14(19)15(2,3)16/h5-10H,4,16H2,1-3H3,(H,17,19)
InChIKeyVRLKUAFIZSWWPK-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.94
Rot. Bonds5

About ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate

ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate (PubChem CID 58866370) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
PubChem CID58866370
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nameethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NC(=O)C(C)(C)N)cc1
InChIInChI=1S/C15H20N2O3/c1-4-20-13(18)10-7-11-5-8-12(9-6-11)17-14(19)15(2,3)16/h5-10H,4,16H2,1-3H3,(H,17,19)
InChIKeyVRLKUAFIZSWWPK-UHFFFAOYSA-N
XLogP1.94
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate
CID 74542837
[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 18266680
ethyl (E)-3-[4-(2-methoxyethylamino)phenyl]prop-2-enoate
CID 22113287
ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate
CID 47040152
ethyl (E)-3-[4-[(2-amino-3-methoxypropanoyl)amino]phenyl]prop-2-enoate
CID 81071877
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
ethyl (Z)-3-[4-[[butyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate
CID 97433430
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate
CID 35893668
ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 24612628
ethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate
CID 58826723

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate (CID 58866370) is ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(NC(=O)C(C)(C)N)cc1.
What is the InChIKey of ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The InChIKey is VRLKUAFIZSWWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-20-13(18)10-7-11-5-8-12(9-6-11)17-14(19)15(2,3)16/h5-10H,4,16H2,1-3H3,(H,17,19).
What are the key properties of ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate?
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate has a molecular weight of 276.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 58866370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).