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118488-18-9 molecular structure
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(2R)-3-[4-(tert-butoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 69368
Molecular Formular: C28H29NO5
Molecular Mass: 459.53356
Monoisotopic Mass: 459.20457303
SMILES and InChIs

SMILES:
C(=O)([C@@H](Cc1ccc(cc1)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2ccccc12)O
Canonical SMILES:
O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C28H29NO5/c1-28(2,3)34-19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m1/s1
InChIKey:
JAUKCFULLJFBFN-RUZDIDTESA-N

Cite this record

CBID:69368 http://www.chembase.cn/molecule-69368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-[4-(tert-butoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2R)-3-[4-(tert-butoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
Fmoc-O-tert-butyl-D-tyrosine
Fmoc-D-Tyr(tBu)-OH
Fmoc-D-Tyr(tBu)-OH
Fmoc-O-叔丁基-D-酪氨酸
CAS Number
118488-18-9
MDL Number
MFCD00065684
Beilstein Number
6691868
PubChem SID
162035094
24870883
PubChem CID
12968135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12968135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5051215  H Acceptors
H Donor LogD (pH = 5.5) 3.6111815 
LogD (pH = 7.4) 2.2240822  Log P 5.597932 
Molar Refractivity 129.4649 cm3 Polarizability 51.636787 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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
≥98.0% (HPLC) expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C28H29NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47319 external link
Packaging
1 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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