2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid

C10H12INO3 — CID 131886176

IUPAC2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid
SMILESCC(N)(Cc1ccc(O)c([123I])c1)C(=O)O
InChIInChI=1S/C10H12INO3/c1-10(12,9(14)15)5-6-2-3-8(13)7(11)4-6/h2-4,13H,5,12H2,1H3,(H,14,15)/i11-4
InChIKeyKPOIUSXAPUHQNA-PJUGFYCSSA-N
MW317.12 g/mol
LogP1.34
Rot. Bonds3

About 2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid

2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid (PubChem CID 131886176) has the molecular formula C10H12INO3 and a molecular weight of 317.12 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid
PubChem CID131886176
Molecular FormulaC10H12INO3
Molecular Weight317.12 g/mol
Exact Mass316.99
IUPAC Name2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid
SMILESCC(N)(Cc1ccc(O)c([123I])c1)C(=O)O
InChIInChI=1S/C10H12INO3/c1-10(12,9(14)15)5-6-2-3-8(13)7(11)4-6/h2-4,13H,5,12H2,1H3,(H,14,15)/i11-4
InChIKeyKPOIUSXAPUHQNA-PJUGFYCSSA-N
XLogP1.34
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.12
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-(18F)fluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 176816292
[5-(2-amino-2-carboxypropyl)-2-hydroxyphenyl](211At)astatine-211
CID 155761208
(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid
CID 170692621
(2S)-2-amino-3-(4-amino-3-hydroxyphenyl)-2-methylpropanoic acid
CID 57311138
5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
CID 70604204
2-amino-3-(3-cyano-4-hydroxyphenyl)-2-methylpropanoic acid
CID 23458867
(2R)-2-amino-3-(3,4-diaminophenyl)-2-methylpropanoic acid
CID 70564391
2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 2729001
(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 163965767
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
(2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid
CID 10446808

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid?
The IUPAC name of 2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid (CID 131886176) is 2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid is CC(N)(Cc1ccc(O)c([123I])c1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid?
The InChIKey is KPOIUSXAPUHQNA-PJUGFYCSSA-N. The full InChI is InChI=1S/C10H12INO3/c1-10(12,9(14)15)5-6-2-3-8(13)7(11)4-6/h2-4,13H,5,12H2,1H3,(H,14,15)/i11-4.
What are the key properties of 2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid?
2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid has a molecular weight of 317.12 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 131886176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).