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125700-34-7 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid

ChemBase ID: 135856
Molecular Formular: C24H21NO5
Molecular Mass: 404.4206489
Monoisotopic Mass: 404.13900767
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1ccccc1C2COC(=O)[15NH][C@@H](Cc1ccc(cc1)O)C(=O)O
Canonical SMILES:
O=C([15NH][C@H](C(=O)O)Cc1ccc(cc1)O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H21NO5/c26-16-11-9-15(10-12-16)13-22(23(27)28)25-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22,26H,13-14H2,(H,25,29)(H,27,28)/t22-/m0/s1/i25+1
InChIKey:
SWZCTMTWRHEBIN-LJSUXKQBSA-N

Cite this record

CBID:135856 http://www.chembase.cn/molecule-135856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid
Synonyms
N-(9-Fluorenylmethoxycarbonyl)-L-tyrosine-15N
L-Tyrosine-15N, N-Fmoc derivative
Fmoc-Tyr-OH-15N
CAS Number
125700-34-7
MDL Number
MFCD00672332
PubChem SID
162230127
PubChem CID
71309445

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
653624 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309445 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6537223  H Acceptors
H Donor LogD (pH = 5.5) 2.5545297 
LogD (pH = 7.4) 1.0711693  Log P 4.398078 
Molar Refractivity 111.177 cm3 Polarizability 44.192337 Å3
Polar Surface Area 95.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
182-187 °C(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/37/38-50/53 expand Show data source
Safety Statements
26-36-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335-H410 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
97% (CP) expand Show data source
Isotopic Purity
98 atom % 15N expand Show data source
Mol. Weight
mol wt 404.42 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C24H2115NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 653624 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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