2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid

C15H16N2O3 — CID 76950005

IUPAC2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)C=Cc1ccc(C#N)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C15H16N2O3/c1-15(2,14(19)20)17(3)13(18)9-8-11-4-6-12(10-16)7-5-11/h4-9H,1-3H3,(H,19,20)
InChIKeyWGQRKGLLWHFULK-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.89
Rot. Bonds4

About 2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid

2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid (PubChem CID 76950005) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid
PubChem CID76950005
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)C=Cc1ccc(C#N)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C15H16N2O3/c1-15(2,14(19)20)17(3)13(18)9-8-11-4-6-12(10-16)7-5-11/h4-9H,1-3H3,(H,19,20)
InChIKeyWGQRKGLLWHFULK-UHFFFAOYSA-N
XLogP1.89
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.89
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

4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 115344008
2-(4-cyano-N-methylanilino)-2-methylpropanoic acid
CID 62819086
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile
CID 20513546
3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77113958
3-(4-cyanophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 61233426
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
(E)-3-(4-cyanophenyl)-N-(2-hydroxyethyl)-N-propan-2-ylprop-2-enamide
CID 43573291
3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 77046773
2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid
CID 76949917

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid (CID 76950005) is 2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid is CN(C(=O)C=Cc1ccc(C#N)cc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is WGQRKGLLWHFULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-15(2,14(19)20)17(3)13(18)9-8-11-4-6-12(10-16)7-5-11/h4-9H,1-3H3,(H,19,20).
What are the key properties of 2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid?
2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 76950005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).