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146346-82-9 molecular structure
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(2S,3R)-3-[(tert-butyldimethylsilyl)oxy]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

ChemBase ID: 152612
Molecular Formular: C25H33NO5Si
Molecular Mass: 455.61872
Monoisotopic Mass: 455.21279969
SMILES and InChIs

SMILES:
C[C@H]([C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)O[Si](C)(C)C(C)(C)C
Canonical SMILES:
O=C(N[C@@H]([C@H](O[Si](C(C)(C)C)(C)C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C25H33NO5Si/c1-16(31-32(5,6)25(2,3)4)22(23(27)28)26-24(29)30-15-21-19-13-9-7-11-17(19)18-12-8-10-14-20(18)21/h7-14,16,21-22H,15H2,1-6H3,(H,26,29)(H,27,28)/t16-,22+/m1/s1
InChIKey:
LQMPINNWAPYALU-ZHRRBRCNSA-N

Cite this record

CBID:152612 http://www.chembase.cn/molecule-152612.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R)-3-[(tert-butyldimethylsilyl)oxy]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
IUPAC Traditional name
(2S,3R)-3-[(tert-butyldimethylsilyl)oxy]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
Synonyms
Fmoc-O-(tert.-butyldimethylsilyl)-L-threonine
Fmoc-Thr(TBDMS)-OH
Fmoc-O-(叔丁基二甲基硅基)-L-苏氨酸
CAS Number
146346-82-9
MDL Number
MFCD02092976
Beilstein Number
5888824
PubChem SID
24853586
162246757
PubChem CID
11102500

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
22670 external link Add to cart Please log in.
Data Source Data ID
PubChem 11102500 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8444376  H Acceptors
H Donor LogD (pH = 5.5) 3.73452 
LogD (pH = 7.4) 2.0826402  Log P 5.3955 
Molar Refractivity 120.3877 cm3 Polarizability 50.510426 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
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)
C25H33NO5Si expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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