3-amino-3-(5-iodo-2-methylphenyl)propanoic acid

C10H12INO2 — CID 130043623

IUPAC3-amino-3-(5-iodo-2-methylphenyl)propanoic acid
SMILESCc1ccc(I)cc1C(N)CC(=O)O
InChIInChI=1S/C10H12INO2/c1-6-2-3-7(11)4-8(6)9(12)5-10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)
InChIKeyIWJSKBSIVWJWGW-UHFFFAOYSA-N
MW305.12 g/mol
LogP2.07
Rot. Bonds3

About 3-amino-3-(5-iodo-2-methylphenyl)propanoic acid

3-amino-3-(5-iodo-2-methylphenyl)propanoic acid (PubChem CID 130043623) has the molecular formula C10H12INO2 and a molecular weight of 305.12 g/mol. Its IUPAC name is 3-amino-3-(5-iodo-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-iodo-2-methylphenyl)propanoic acid
PubChem CID130043623
Molecular FormulaC10H12INO2
Molecular Weight305.12 g/mol
Exact Mass304.99
IUPAC Name3-amino-3-(5-iodo-2-methylphenyl)propanoic acid
SMILESCc1ccc(I)cc1C(N)CC(=O)O
InChIInChI=1S/C10H12INO2/c1-6-2-3-7(11)4-8(6)9(12)5-10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)
InChIKeyIWJSKBSIVWJWGW-UHFFFAOYSA-N
XLogP2.07
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117396460
2-(5-iodo-2-methylphenyl)propanoic acid
CID 57419648
(1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine
CID 131128352
3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid
CID 85057067
(1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol
CID 130701477
3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
CID 84791799
2-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130041752
(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid
CID 130747299
(1R)-1-(5-iodo-2-methylphenyl)-2-methylpropan-1-amine
CID 130782192
3-amino-3-(2-amino-5-hydroxyphenyl)propanoic acid
CID 55269173
(3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid
CID 130699855
3-amino-3-(5-fluoro-4-hydroxy-2-methylphenyl)propanoic acid
CID 84782589

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-iodo-2-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(5-iodo-2-methylphenyl)propanoic acid (CID 130043623) is 3-amino-3-(5-iodo-2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-iodo-2-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-iodo-2-methylphenyl)propanoic acid is Cc1ccc(I)cc1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(5-iodo-2-methylphenyl)propanoic acid?
The InChIKey is IWJSKBSIVWJWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO2/c1-6-2-3-7(11)4-8(6)9(12)5-10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14).
What are the key properties of 3-amino-3-(5-iodo-2-methylphenyl)propanoic acid?
3-amino-3-(5-iodo-2-methylphenyl)propanoic acid has a molecular weight of 305.12 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-iodo-2-methylphenyl)propanoic acid is sourced from PubChem (CID 130043623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).