[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride

C22H29ClN2O3 — CID 118235169

IUPAC[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride
SMILESCl.NCCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C22H28N2O3.ClH/c23-16-6-11-22(26)27-24-21(25)17-20-14-12-19(13-15-20)10-5-4-9-18-7-2-1-3-8-18;/h1-3,7-8,12-15H,4-6,9-11,16-17,23H2,(H,24,25);1H
InChIKeyKZXLMYRARDVJCT-UHFFFAOYSA-N
MW404.94 g/mol
LogP3.53
Rot. Bonds10

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride (PubChem CID 118235169) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride.

Molecular Properties

Compound Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride
PubChem CID118235169
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride
SMILESCl.NCCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C22H28N2O3.ClH/c23-16-6-11-22(26)27-24-21(25)17-20-14-12-19(13-15-20)10-5-4-9-18-7-2-1-3-8-18;/h1-3,7-8,12-15H,4-6,9-11,16-17,23H2,(H,24,25);1H
InChIKeyKZXLMYRARDVJCT-UHFFFAOYSA-N
XLogP3.53
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride 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

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate
CID 118235237
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride
CID 118235121
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (6S)-6,10-diamino-5-oxodecanoate
CID 159614526
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride
CID 118235063
methane;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (6S)-6-amino-5-oxoheptanoate
CID 158279247
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride
CID 118235136
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate
CID 118235146
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate
CID 118235221
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate
CID 59745033
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate
CID 143492703
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate
CID 129081867
benzyl 4-aminobutanoate;hydrochloride
CID 18707498

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride?
The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride (CID 118235169) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride.
What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride?
The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride is Cl.NCCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride?
The InChIKey is KZXLMYRARDVJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3.ClH/c23-16-6-11-22(26)27-24-21(25)17-20-14-12-19(13-15-20)10-5-4-9-18-7-2-1-3-8-18;/h1-3,7-8,12-15H,4-6,9-11,16-17,23H2,(H,24,25);1H.
What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride?
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride has a molecular weight of 404.94 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride is sourced from PubChem (CID 118235169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).