3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid

C21H26N2O3 — CID 19757308

IUPAC3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid
SMILESNCc1ccc(CCCCC(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O3/c22-15-17-12-10-16(11-13-17)6-4-5-9-20(24)23-19(14-21(25)26)18-7-2-1-3-8-18/h1-3,7-8,10-13,19H,4-6,9,14-15,22H2,(H,23,24)(H,25,26)
InChIKeyGAGOVQSGCJCVTK-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.19
Rot. Bonds10

About 3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid

3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid (PubChem CID 19757308) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid
PubChem CID19757308
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid
SMILESNCc1ccc(CCCCC(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O3/c22-15-17-12-10-16(11-13-17)6-4-5-9-20(24)23-19(14-21(25)26)18-7-2-1-3-8-18/h1-3,7-8,10-13,19H,4-6,9,14-15,22H2,(H,23,24)(H,25,26)
InChIKeyGAGOVQSGCJCVTK-UHFFFAOYSA-N
XLogP3.19
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-2-hydroxy-1-phenylethyl]-5-phenylpentanamide
CID 59924200
3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane
CID 160625754
3-amino-N-(1,5-diphenylpentyl)propanamide;hydrochloride
CID 119341740
4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
CID 19757354
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
2-[4-(aminomethyl)phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 107861946
6-amino-N-(1,2-diphenylethyl)hexanamide
CID 42792343
7-amino-N-(2-hydroxy-1-phenylethyl)heptanamide
CID 63183869
(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid
CID 94831306
N-(3-amino-3-oxo-1-phenylpropyl)-4-chlorobutanamide
CID 174412300
4-amino-N-[2-(4-chlorophenyl)-1-phenylethyl]butanamide
CID 119300535
dibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate
CID 18378501

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid (CID 19757308) is 3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid is NCc1ccc(CCCCC(=O)NC(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid?
The InChIKey is GAGOVQSGCJCVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c22-15-17-12-10-16(11-13-17)6-4-5-9-20(24)23-19(14-21(25)26)18-7-2-1-3-8-18/h1-3,7-8,10-13,19H,4-6,9,14-15,22H2,(H,23,24)(H,25,26).
What are the key properties of 3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid?
3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid has a molecular weight of 354.45 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 19757308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).