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127633-36-7 molecular structure
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(2S)-3-{4-[(dimethoxyphosphoryl)oxy]phenyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 152172
Molecular Formular: C26H26NO8P
Molecular Mass: 511.460301
Monoisotopic Mass: 511.13960343
SMILES and InChIs

SMILES:
COP(=O)(OC)Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Canonical SMILES:
COP(=O)(Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OC
InChI:
InChI=1S/C26H26NO8P/c1-32-36(31,33-2)35-18-13-11-17(12-14-18)15-24(25(28)29)27-26(30)34-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-14,23-24H,15-16H2,1-2H3,(H,27,30)(H,28,29)/t24-/m0/s1
InChIKey:
ZQHCDMSMVMNCER-DEOSSOPVSA-N

Cite this record

CBID:152172 http://www.chembase.cn/molecule-152172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-{4-[(dimethoxyphosphoryl)oxy]phenyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-{4-[(dimethoxyphosphoryl)oxy]phenyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
Fmoc-O-(dimethylphospho)-L-tyrosine
Fmoc-Tyr(PO3Me2)-OH
Fmoc-O-(二甲基磷酸基)-L-酪氨酸
CAS Number
127633-36-7
MDL Number
MFCD00133599
Beilstein Number
4620821
PubChem SID
24871098
162246317
PubChem CID
9983850

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
47523 external link Add to cart Please log in.
Data Source Data ID
PubChem 9983850 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4493506  H Acceptors
H Donor LogD (pH = 5.5) 2.459823 
LogD (pH = 7.4) 1.1102314  Log P 4.5001345 
Molar Refractivity 131.0145 cm3 Polarizability 52.63421 Å3
Polar Surface Area 120.39 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
2-8°C expand Show data source
Purity
≥96.0% expand Show data source
Empirical Formula (Hill Notation)
C26H26NO8P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47523 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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