2-[(3-cyano-1-phenylpropyl)amino]propanoic acid

C13H16N2O2 — CID 19096755

IUPAC2-[(3-cyano-1-phenylpropyl)amino]propanoic acid
SMILESCC(NC(CCC#N)c1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O2/c1-10(13(16)17)15-12(8-5-9-14)11-6-3-2-4-7-11/h2-4,6-7,10,12,15H,5,8H2,1H3,(H,16,17)
InChIKeyLKDCBCJCOBPHPQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.09
Rot. Bonds6

About 2-[(3-cyano-1-phenylpropyl)amino]propanoic acid

2-[(3-cyano-1-phenylpropyl)amino]propanoic acid (PubChem CID 19096755) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[(3-cyano-1-phenylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-1-phenylpropyl)amino]propanoic acid
PubChem CID19096755
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-[(3-cyano-1-phenylpropyl)amino]propanoic acid
SMILESCC(NC(CCC#N)c1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O2/c1-10(13(16)17)15-12(8-5-9-14)11-6-3-2-4-7-11/h2-4,6-7,10,12,15H,5,8H2,1H3,(H,16,17)
InChIKeyLKDCBCJCOBPHPQ-UHFFFAOYSA-N
XLogP2.09
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1-phenylpropylamino)propanoic acid
CID 90916236
2-(1-phenylbutylamino)propanamide
CID 43401102
2-(1-phenylethylamino)propanoic acid;hydrochloride
CID 75479950
2-(1,3-diphenylpropylamino)propanamide
CID 70078545
2-[1-(4-hydroxyphenyl)propylamino]propanoic acid
CID 61499813
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pentanoic acid
CID 107862309
4-(dimethylamino)-4-phenylbutanenitrile
CID 116910022
(2S)-2-phenyl-2-(1-phenylbutylamino)ethanol
CID 103783978
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
(2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid
CID 54991352
2-cyanoethyl 2-phenylpropanoate
CID 172839466
7-methyl-4-phenylnonanenitrile
CID 155426890

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-1-phenylpropyl)amino]propanoic acid?
The IUPAC name of 2-[(3-cyano-1-phenylpropyl)amino]propanoic acid (CID 19096755) is 2-[(3-cyano-1-phenylpropyl)amino]propanoic acid.
What is the SMILES notation for 2-[(3-cyano-1-phenylpropyl)amino]propanoic acid?
The canonical SMILES for 2-[(3-cyano-1-phenylpropyl)amino]propanoic acid is CC(NC(CCC#N)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(3-cyano-1-phenylpropyl)amino]propanoic acid?
The InChIKey is LKDCBCJCOBPHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10(13(16)17)15-12(8-5-9-14)11-6-3-2-4-7-11/h2-4,6-7,10,12,15H,5,8H2,1H3,(H,16,17).
What are the key properties of 2-[(3-cyano-1-phenylpropyl)amino]propanoic acid?
2-[(3-cyano-1-phenylpropyl)amino]propanoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-1-phenylpropyl)amino]propanoic acid is sourced from PubChem (CID 19096755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).