3-[3-(4-aminophenyl)propanoylamino]propanoic acid

C12H16N2O3 — CID 113290550

IUPAC3-[3-(4-aminophenyl)propanoylamino]propanoic acid
SMILESNc1ccc(CCC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c13-10-4-1-9(2-5-10)3-6-11(15)14-8-7-12(16)17/h1-2,4-5H,3,6-8,13H2,(H,14,15)(H,16,17)
InChIKeyGNEMLGWUPGMQTN-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.79
Rot. Bonds6

About 3-[3-(4-aminophenyl)propanoylamino]propanoic acid

3-[3-(4-aminophenyl)propanoylamino]propanoic acid (PubChem CID 113290550) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[3-(4-aminophenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-aminophenyl)propanoylamino]propanoic acid
PubChem CID113290550
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-[3-(4-aminophenyl)propanoylamino]propanoic acid
SMILESNc1ccc(CCC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c13-10-4-1-9(2-5-10)3-6-11(15)14-8-7-12(16)17/h1-2,4-5H,3,6-8,13H2,(H,14,15)(H,16,17)
InChIKeyGNEMLGWUPGMQTN-UHFFFAOYSA-N
XLogP0.79
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-3-oxopropyl)-3-(4-aminophenyl)propanamide
CID 43553907
N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid
CID 110483471
N-(4-aminobutyl)-3-(4-aminophenyl)propanamide
CID 115341376
4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107836146
3-[3-[4-(dimethylamino)phenyl]propanoylamino]propanoic acid
CID 43354679
3-(4-aminophenyl)-N-(3,3,3-trifluoropropyl)propanamide
CID 63228293
3-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]propanamide
CID 28712797
3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid
CID 110480212
3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 61117437
3-(4-aminophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 62499083
3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid
CID 119177395

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-aminophenyl)propanoylamino]propanoic acid?
The IUPAC name of 3-[3-(4-aminophenyl)propanoylamino]propanoic acid (CID 113290550) is 3-[3-(4-aminophenyl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(4-aminophenyl)propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-(4-aminophenyl)propanoylamino]propanoic acid is Nc1ccc(CCC(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[3-(4-aminophenyl)propanoylamino]propanoic acid?
The InChIKey is GNEMLGWUPGMQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c13-10-4-1-9(2-5-10)3-6-11(15)14-8-7-12(16)17/h1-2,4-5H,3,6-8,13H2,(H,14,15)(H,16,17).
What are the key properties of 3-[3-(4-aminophenyl)propanoylamino]propanoic acid?
3-[3-(4-aminophenyl)propanoylamino]propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-aminophenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 113290550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).