CAS 66-02-4|2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid|2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid|3,5-diiodotyrosine|Iodogorgoic Acid|3,5-Diiodotyrosine|Jodgorgon|Apothyrin|3,5-D...

General Information

Structure

Molecular Formula

C₉H₉I₂NO₃

Molecular Mass

432.9816

Exact Mass

432.86718915

Charge

InChI

InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)

InChIKey

NYPYHUZRZVSYKL-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C(Cc1cc(I)c(c(c1)I)O)N

Isomeric Smiles

O=C(C(Cc1cc(c(c(c1)I)O)I)N)O

Calculated Properties

JChem

Acid pKa

0.48031414

H Acceptors

H Donor

LogD (pH = 5.5)

0.36174458

LogD (pH = 7.4)

-0.01126826

Log P

0.3690121

Molar Refractivity

73.8222

Polarizability

29.323618

Polar Surface Area

83.55

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

Synonyms

2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acidIodogorgoic Acid3,5-DiiodotyrosineJodgorgonApothyrin3,5-Diiodo-DL-tyrosineNSC 208959Diiodogorgonic AcidNSC 979363,5-Diiodo-4-hydroxyphenylalanineCemiodIodogorgonic AcidFlaianinaDiiodogorgoic Acid, DityrinDL-3,5-DiiodotyrosineAgontanβ-(4-Hydroxy-3,5-diiodophenyl)alanineDITItir

IUPAC Traditional name

3,5-diiodotyrosine DL-3,5-diiodotyrosine

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

PubChem SID

MDL Number