4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid

C22H29NO2 — CID 122127436

IUPAC4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCC(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H29NO2/c1-22(2,21(24)25)13-14-23-17-20(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,20,23H,13-17H2,1-2H3,(H,24,25)
InChIKeyQCEZMNLTJZMBKV-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.18
Rot. Bonds10

About 4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid

4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid (PubChem CID 122127436) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid
PubChem CID122127436
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCC(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H29NO2/c1-22(2,21(24)25)13-14-23-17-20(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,20,23H,13-17H2,1-2H3,(H,24,25)
InChIKeyQCEZMNLTJZMBKV-UHFFFAOYSA-N
XLogP4.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic 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

2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid
CID 122127230
2-benzyl-3-phenyl-N-propylpropan-1-amine
CID 62530255
2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid
CID 122084441
4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127294
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
2-benzyl-N-(2-methylpropyl)-3-phenylpropan-1-amine
CID 63496022
4-[2-(4-ethylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 115221175
4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid
CID 122127156
2-benzyl-N-propylheptan-1-amine
CID 63496184
(2R)-2-benzyl-N-(3,3-dimethylbutyl)-4,4-dimethylpentanamide
CID 167585610
4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 122127415
2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid
CID 122127310

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid (CID 122127436) is 4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid is CC(C)(CCNCC(Cc1ccccc1)Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid?
The InChIKey is QCEZMNLTJZMBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-22(2,21(24)25)13-14-23-17-20(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,20,23H,13-17H2,1-2H3,(H,24,25).
What are the key properties of 4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid?
4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid has a molecular weight of 339.48 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).