Home > Compound List > Compound details
14173-41-2 molecular structure
click picture or here to close

(2S)-2-amino-3-(4-iodophenyl)propanoic acid

ChemBase ID: 3317
Molecular Formular: C9H10INO2
Molecular Mass: 291.08567
Monoisotopic Mass: 290.97562657
SMILES and InChIs

SMILES:
N[C@@H](Cc1ccc(cc1)I)C(=O)O
Canonical SMILES:
N[C@H](C(=O)O)Cc1ccc(cc1)I
InChI:
InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKey:
PZNQZSRPDOEBMS-QMMMGPOBSA-N

Cite this record

CBID:3317 http://www.chembase.cn/molecule-3317.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(4-iodophenyl)propanoic acid
IUPAC Traditional name
@iodo-phenylalanine
iodo-phenylalanine
Synonyms
(S)-2-Amino-3-(4-iodophenyl)propanoic acid
4-Iodo-L-phenylalanine
Iodo-Phenylalanine
(S)-2-Amino-3-(4-iodophenyl)propionic acid
H-Phe(4-I)-OH
2-Amino-3-[4-iodophenyl]-propanoic acid
p-IODOPHENYLALANINE
4-Iodo-L-phenylalanine
4-碘-L-苯丙氨酸
CAS Number
14173-41-2
24250-85-9
MDL Number
MFCD00002602
Beilstein Number
4411317
PubChem SID
160966758
24881029
46507921
24896144
PubChem CID
134497

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.2738992  H Acceptors
H Donor LogD (pH = 5.5) -0.25604302 
LogD (pH = 7.4) -0.2596922  Log P -0.2560572 
Molar Refractivity 58.4788 cm3 Polarizability 23.104242 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -1.25  LOG S -3.03 
Solubility (Water) 2.74e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D -6.5±2°, c = 1% in acetic acid: water (4:1) expand Show data source
-6.5 (c=1 in acetic acid:water (4:1)) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store at -20°C expand Show data source
Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥96.0% (HPLC) expand Show data source
95% expand Show data source
95+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
~1 mol/mol water expand Show data source
Empirical Formula (Hill Notation)
C9H10INO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05206540 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB03660 external link
Drug information: experimental
Sigma Aldrich - I8757 external link
Biochem/physiol Actions
4-Iodo-L-phenylalanine may be used in protein engineering as a model unnatural α amino acid to alter primary amino acid composition via the opal (UGA) codon.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle