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20866-56-2 molecular structure
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2,5-dioxopyrrolidin-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate

ChemBase ID: 152127
Molecular Formular: C18H22N2O7
Molecular Mass: 378.37648
Monoisotopic Mass: 378.14270105
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)ON1C(=O)CCC1=O
Canonical SMILES:
O=C([C@H](Cc1ccc(cc1)O)NC(=O)OC(C)(C)C)ON1C(=O)CCC1=O
InChI:
InChI=1S/C18H22N2O7/c1-18(2,3)26-17(25)19-13(10-11-4-6-12(21)7-5-11)16(24)27-20-14(22)8-9-15(20)23/h4-7,13,21H,8-10H2,1-3H3,(H,19,25)/t13-/m0/s1
InChIKey:
NZUDTLHVKHXJJJ-ZDUSSCGKSA-N

Cite this record

CBID:152127 http://www.chembase.cn/molecule-152127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
Synonyms
Boc-L-tyrosine hydroxysuccinimide ester
Boc-Tyr-OSu
Boc-L-酪氨酸羟基琥珀酰亚胺酯
CAS Number
20866-56-2
MDL Number
MFCD00037910
Beilstein Number
1557147
PubChem SID
24849506
162246272
PubChem CID
12790906

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
15525 external link Add to cart Please log in.
Data Source Data ID
PubChem 12790906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.503784  H Acceptors
H Donor LogD (pH = 5.5) 1.6356897 
LogD (pH = 7.4) 1.632346  Log P 1.6357325 
Molar Refractivity 92.524 cm3 Polarizability 36.403374 Å3
Polar Surface Area 122.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~190 °C (dec.) expand Show data source
Optical Rotation
[α]20/D -13±1°, c = 1% in dioxane expand Show data source
MSDS Link
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
Storage Temperature
-20°C expand Show data source
Purity
≥99.0% (N) expand Show data source
Empirical Formula (Hill Notation)
C18H22N2O7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15525 external link
Other Notes
Reagent used in a rapid method for iodotyrosylation of peptides.; This method is equal to that of Bolton-Hunter but has the additional advantage that the derivatized peptide is readily deblocked to form a radiolabelled product with the same net charge as the starting material1
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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