4-amino-2-[(4-iodophenyl)methyl]butanoic acid

C11H14INO2 — CID 104680959

IUPAC4-amino-2-[(4-iodophenyl)methyl]butanoic acid
SMILESNCCC(Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C11H14INO2/c12-10-3-1-8(2-4-10)7-9(5-6-13)11(14)15/h1-4,9H,5-7,13H2,(H,14,15)
InChIKeyIKGNQGBLGIBFCB-UHFFFAOYSA-N
MW319.14 g/mol
LogP1.88
Rot. Bonds5

About 4-amino-2-[(4-iodophenyl)methyl]butanoic acid

4-amino-2-[(4-iodophenyl)methyl]butanoic acid (PubChem CID 104680959) has the molecular formula C11H14INO2 and a molecular weight of 319.14 g/mol. Its IUPAC name is 4-amino-2-[(4-iodophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name4-amino-2-[(4-iodophenyl)methyl]butanoic acid
PubChem CID104680959
Molecular FormulaC11H14INO2
Molecular Weight319.14 g/mol
Exact Mass319.01
IUPAC Name4-amino-2-[(4-iodophenyl)methyl]butanoic acid
SMILESNCCC(Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C11H14INO2/c12-10-3-1-8(2-4-10)7-9(5-6-13)11(14)15/h1-4,9H,5-7,13H2,(H,14,15)
InChIKeyIKGNQGBLGIBFCB-UHFFFAOYSA-N
XLogP1.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-amino-2-[(4-iodophenyl)methyl]butanoic 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

4-amino-2-benzylbutanoic acid
CID 16679765
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512
4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid
CID 104680871
4-amino-2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
CID 104680894
2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 65477849
2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid
CID 21364662
6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid
CID 104681350
4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid
CID 114935323
4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid
CID 104680993
(2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid
CID 54355080
(2R)-2-amino-4-(4-iodophenyl)butanoic acid
CID 172894210

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-iodophenyl)methyl]butanoic acid?
The IUPAC name of 4-amino-2-[(4-iodophenyl)methyl]butanoic acid (CID 104680959) is 4-amino-2-[(4-iodophenyl)methyl]butanoic acid.
What is the SMILES notation for 4-amino-2-[(4-iodophenyl)methyl]butanoic acid?
The canonical SMILES for 4-amino-2-[(4-iodophenyl)methyl]butanoic acid is NCCC(Cc1ccc(I)cc1)C(=O)O.
What is the InChIKey of 4-amino-2-[(4-iodophenyl)methyl]butanoic acid?
The InChIKey is IKGNQGBLGIBFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO2/c12-10-3-1-8(2-4-10)7-9(5-6-13)11(14)15/h1-4,9H,5-7,13H2,(H,14,15).
What are the key properties of 4-amino-2-[(4-iodophenyl)methyl]butanoic acid?
4-amino-2-[(4-iodophenyl)methyl]butanoic acid has a molecular weight of 319.14 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-iodophenyl)methyl]butanoic acid is sourced from PubChem (CID 104680959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).