3-[(4-cyanobenzoyl)-ethylamino]propanoic acid

C13H14N2O3 — CID 54899068

IUPAC3-[(4-cyanobenzoyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H14N2O3/c1-2-15(8-7-12(16)17)13(18)11-5-3-10(9-14)4-6-11/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyUSDDMDBTXIVGGF-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.50
Rot. Bonds5

About 3-[(4-cyanobenzoyl)-ethylamino]propanoic acid

3-[(4-cyanobenzoyl)-ethylamino]propanoic acid (PubChem CID 54899068) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[(4-cyanobenzoyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-cyanobenzoyl)-ethylamino]propanoic acid
PubChem CID54899068
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[(4-cyanobenzoyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H14N2O3/c1-2-15(8-7-12(16)17)13(18)11-5-3-10(9-14)4-6-11/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyUSDDMDBTXIVGGF-UHFFFAOYSA-N
XLogP1.50
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
3-[(4-bromobenzoyl)-ethylamino]propanoic acid
CID 61007317
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
4-cyano-N-(2-hydroxyethyl)-N-propylbenzamide
CID 60655710
3-[ethyl-(4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 61007975
3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid
CID 61008573
methyl 2-[(4-cyanobenzoyl)-propylamino]acetate
CID 60766494
3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 54898737
3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid
CID 119191082
3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid
CID 119190814
4-cyano-N-ethyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106609443
3,5-bis(4-cyanophenoxy)-N,N-diethylbenzamide
CID 66818676

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanobenzoyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(4-cyanobenzoyl)-ethylamino]propanoic acid (CID 54899068) is 3-[(4-cyanobenzoyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(4-cyanobenzoyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(4-cyanobenzoyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 3-[(4-cyanobenzoyl)-ethylamino]propanoic acid?
The InChIKey is USDDMDBTXIVGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-15(8-7-12(16)17)13(18)11-5-3-10(9-14)4-6-11/h3-6H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[(4-cyanobenzoyl)-ethylamino]propanoic acid?
3-[(4-cyanobenzoyl)-ethylamino]propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanobenzoyl)-ethylamino]propanoic acid is sourced from PubChem (CID 54899068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).