4-amino-3-phenylbutanoic acid

C10H13NO2 — CID 14113

💊View drug profile → phenibut
IUPAC4-amino-3-phenylbutanoic acid
SMILESNCC(CC(=O)O)c1ccccc1
InChIInChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChIKeyDAFOCGYVTAOKAJ-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.20
Rot. Bonds4

About 4-amino-3-phenylbutanoic acid

4-amino-3-phenylbutanoic acid (PubChem CID 14113) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-amino-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-amino-3-phenylbutanoic acid
PubChem CID14113
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name4-amino-3-phenylbutanoic acid
SMILESNCC(CC(=O)O)c1ccccc1
InChIInChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChIKeyDAFOCGYVTAOKAJ-UHFFFAOYSA-N
XLogP1.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-amino-3-phenylbutanoic 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

L-Phenylalanine
CID 6140
Baclofen
CID 2284
Dl-Phenylalanine
CID 994
D-Phenylalanine
CID 71567
Arbaclofen
CID 44602
p-Fluorophenylalanine
CID 4654
Endorphenyl
CID 6925665
(S)-Baclofen
CID 44600
DL-alpha-Methylphenylalanine
CID 108055
L-p-Boronophenylalanine
CID 150315
4-fluoro-L-phenylalanine
CID 716312
Homophenylalanine, DL-
CID 102530

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-phenylbutanoic acid?
The IUPAC name of 4-amino-3-phenylbutanoic acid (CID 14113) is 4-amino-3-phenylbutanoic acid.
What is the SMILES notation for 4-amino-3-phenylbutanoic acid?
The canonical SMILES for 4-amino-3-phenylbutanoic acid is NCC(CC(=O)O)c1ccccc1.
What is the InChIKey of 4-amino-3-phenylbutanoic acid?
The InChIKey is DAFOCGYVTAOKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13).
What are the key properties of 4-amino-3-phenylbutanoic acid?
4-amino-3-phenylbutanoic acid has a molecular weight of 179.22 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-phenylbutanoic acid is sourced from PubChem (CID 14113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).