3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid

C13H12N2O3 — CID 43240526

IUPAC3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid
SMILESN#Cc1ccc(/C=C/C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C13H12N2O3/c14-9-11-3-1-10(2-4-11)5-6-12(16)15-8-7-13(17)18/h1-6H,7-8H2,(H,15,16)(H,17,18)/b6-5+
InChIKeyYCUCNSASSLMRDH-AATRIKPKSA-N
MW244.25 g/mol
LogP1.16
Rot. Bonds5

About 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid

3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 43240526) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID43240526
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid
SMILESN#Cc1ccc(/C=C/C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C13H12N2O3/c14-9-11-3-1-10(2-4-11)5-6-12(16)15-8-7-13(17)18/h1-6H,7-8H2,(H,15,16)(H,17,18)/b6-5+
InChIKeyYCUCNSASSLMRDH-AATRIKPKSA-N
XLogP1.16
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77113958
3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
CID 77056496
6-(4-cyanophenyl)hex-5-enoic acid
CID 54023642
3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid
CID 10109549
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
(E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide
CID 47128956
4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 74868297
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
(E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide
CID 115342781
(E)-8-(4-cyanophenyl)oct-7-enoic acid
CID 70068307
3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid
CID 131846364

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid (CID 43240526) is 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid is N#Cc1ccc(/C=C/C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is YCUCNSASSLMRDH-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-9-11-3-1-10(2-4-11)5-6-12(16)15-8-7-13(17)18/h1-6H,7-8H2,(H,15,16)(H,17,18)/b6-5+.
What are the key properties of 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid?
3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 43240526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).