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

C14H14N2O3 — CID 76947167

IUPAC2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C=Cc1cccc(C#N)c1
InChIInChI=1S/C14H14N2O3/c1-10(14(18)19)16(2)13(17)7-6-11-4-3-5-12(8-11)9-15/h3-8,10H,1-2H3,(H,18,19)
InChIKeyKZIYOLCPJIZQFE-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.50
Rot. Bonds4

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

2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid (PubChem CID 76947167) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid
PubChem CID76947167
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C=Cc1cccc(C#N)c1
InChIInChI=1S/C14H14N2O3/c1-10(14(18)19)16(2)13(17)7-6-11-4-3-5-12(8-11)9-15/h3-8,10H,1-2H3,(H,18,19)
InChIKeyKZIYOLCPJIZQFE-UHFFFAOYSA-N
XLogP1.50
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.50
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

3-(3-cyanophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76939981
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
2-[(3-cyanobenzoyl)-methylamino]propanoic acid
CID 62626883
2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid
CID 76947242
(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide
CID 96539648
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
3-[(Z)-3-methylbut-1-enyl]benzonitrile
CID 13297012
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
(E)-3-(3-cyanophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884334
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate
CID 61012788
(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562763

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid?
The IUPAC name of 2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid (CID 76947167) is 2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)C=Cc1cccc(C#N)c1.
What is the InChIKey of 2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid?
The InChIKey is KZIYOLCPJIZQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10(14(18)19)16(2)13(17)7-6-11-4-3-5-12(8-11)9-15/h3-8,10H,1-2H3,(H,18,19).
What are the key properties of 2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid?
2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid is sourced from PubChem (CID 76947167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).