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134150-51-9 molecular structure
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(2S)-3-(4-{[bis(benzyloxy)phosphoryl]oxy}phenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 156260
Molecular Formular: C38H34NO8P
Molecular Mass: 663.652221
Monoisotopic Mass: 663.20220368
SMILES and InChIs

SMILES:
c1ccc(cc1)COP(=O)(OCc1ccccc1)Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)OP(=O)(OCc1ccccc1)OCc1ccccc1)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C38H34NO8P/c40-37(41)36(39-38(42)44-26-35-33-17-9-7-15-31(33)32-16-8-10-18-34(32)35)23-27-19-21-30(22-20-27)47-48(43,45-24-28-11-3-1-4-12-28)46-25-29-13-5-2-6-14-29/h1-22,35-36H,23-26H2,(H,39,42)(H,40,41)/t36-/m0/s1
InChIKey:
JSTYRDUOBZALLV-BHVANESWSA-N

Cite this record

CBID:156260 http://www.chembase.cn/molecule-156260.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-(4-{[bis(benzyloxy)phosphoryl]oxy}phenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-{4-[(dibenzyloxyphosphoryl)oxy]phenyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
Fmoc-Tyr(PO3Bzl2)-OH
Nα-Fmoc-O-[bis(benzyloxy)phosphoryl]-L-tyrosine
Nα-芴甲氧羰基-O-[双(苄氧基)磷酰基]-L-酪氨酸
CAS Number
134150-51-9
MDL Number
MFCD01863045
Beilstein Number
4285612
PubChem SID
162250398
PubChem CID
15672979

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
47564 external link Add to cart Please log in.
Data Source Data ID
PubChem 15672979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4492645  H Acceptors
H Donor LogD (pH = 5.5) 5.9086866 
LogD (pH = 7.4) 4.559154  Log P 7.9490805 
Molar Refractivity 180.2397 cm3 Polarizability 71.78057 Å3
Polar Surface Area 120.39 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
powder (amorphous) expand Show data source
Optical Rotation
[α]20/D +33.0±2°, c = 1% in chloroform 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
≥90% (HPLC) expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C38H34NO8P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47564 external link
Other Notes
Building block for the synthesis of peptides with O-phospho-L-tyrosine1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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