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136590-09-5 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxy-3-nitrophenyl)propanoic acid

ChemBase ID: 39061
Molecular Formular: C24H20N2O7
Molecular Mass: 448.4248
Monoisotopic Mass: 448.12705099
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)[N+](=O)[O-])O
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)[N+](=O)[O-])O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H20N2O7/c27-22-10-9-14(12-21(22)26(31)32)11-20(23(28)29)25-24(30)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19-20,27H,11,13H2,(H,25,30)(H,28,29)/t20-/m0/s1
InChIKey:
JZUZJVFERQWLNC-FQEVSTJZSA-N

Cite this record

CBID:39061 http://www.chembase.cn/molecule-39061.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-hydroxy-3-nitrophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxy-3-nitrophenyl)propanoic acid
Synonyms
Fmoc-3-nitro-L-tyrosine
Fmoc-3-nitro-L-tyrosine
Fmoc-Tyr(3-NO2)-OH
Fmoc-3-硝基-L-酪氨酸
CAS Number
136590-09-5
MDL Number
MFCD00171383
Beilstein Number
9445034
PubChem SID
161002368
24871415
PubChem CID
2756119

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2756119 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1166332  H Acceptors
H Donor LogD (pH = 5.5) 1.9315675 
LogD (pH = 7.4) -0.12740508  Log P 4.3380623 
Molar Refractivity 118.5017 cm3 Polarizability 46.07704 Å3
Polar Surface Area 141.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT 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
TSCA Listed
false 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
≥97.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C24H20N2O7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47780 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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