3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid

C14H14N2O4 — CID 77113958

IUPAC3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)C=Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C14H14N2O4/c1-14(20,13(18)19)9-16-12(17)7-6-10-2-4-11(8-15)5-3-10/h2-7,20H,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyZHEYJEYLMZFGHS-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.52
Rot. Bonds5

About 3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid

3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 77113958) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID77113958
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)C=Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C14H14N2O4/c1-14(20,13(18)19)9-16-12(17)7-6-10-2-4-11(8-15)5-3-10/h2-7,20H,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyZHEYJEYLMZFGHS-UHFFFAOYSA-N
XLogP0.52
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
CID 77056496
3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid
CID 43240526
(E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide
CID 47128956
3-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114008
3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66175112
(E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106352996
3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 77046773
3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77113957
4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
CID 126728507
2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid
CID 76950005
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid (CID 77113958) is 3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)C=Cc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is ZHEYJEYLMZFGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-14(20,13(18)19)9-16-12(17)7-6-10-2-4-11(8-15)5-3-10/h2-7,20H,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 77113958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).