Home > Compound List > Compound details
3786-08-1 molecular structure
click picture or here to close

(2S)-2-[(2S)-2-acetamido-3-phenylpropanamido]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

ChemBase ID: 102094
Molecular Formular: C20H20I2N2O5
Molecular Mass: 622.19214
Monoisotopic Mass: 621.94616775
SMILES and InChIs

SMILES:
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
Canonical SMILES:
O=C([C@H](Cc1ccccc1)NC(=O)C)N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)O
InChI:
InChI=1S/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)/t16-,17-/m0/s1
InChIKey:
DWIHCEZUWCRUES-IRXDYDNUSA-N

Cite this record

CBID:102094 http://www.chembase.cn/molecule-102094.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-acetamido-3-phenylpropanamido]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[(2S)-2-acetamido-3-phenylpropanamido]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
Synonyms
N-Acetyl-Phe-(3,5-diiodo)-Tyr
Ac-Phe-3,5-diiodo-Tyr-OH
N-ACETYL-L-PHENYLALANYL-3,5-DIIODO-L-TYROSINE
N-乙酰基-苯丙氨酰基-3,5-二碘-酪氨酸
CAS Number
3786-08-1
EC Number
223-254-6
MDL Number
MFCD00002180
Beilstein Number
3227527
PubChem SID
162088634
PubChem CID
440331

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 440331 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6499898  H Acceptors
H Donor LogD (pH = 5.5) 0.79495454 
LogD (pH = 7.4) -0.30790257  Log P 3.5705926 
Molar Refractivity 125.1824 cm3 Polarizability 48.78086 Å3
Polar Surface Area 115.73 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C20H20I2N2O5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

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