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117088-31-0 molecular structure
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pentafluorophenyl (2S,3R)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoate

ChemBase ID: 157872
Molecular Formular: C29H26F5NO5
Molecular Mass: 563.512456
Monoisotopic Mass: 563.17311404
SMILES and InChIs

SMILES:
C[C@H]([C@@H](C(=O)Oc1c(c(c(c(c1F)F)F)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2)OC(C)(C)C
Canonical SMILES:
O=C(N[C@H](C(=O)Oc1c(F)c(F)c(c(c1F)F)F)[C@H](OC(C)(C)C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C29H26F5NO5/c1-14(40-29(2,3)4)25(27(36)39-26-23(33)21(31)20(30)22(32)24(26)34)35-28(37)38-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19,25H,13H2,1-4H3,(H,35,37)/t14-,25+/m1/s1
InChIKey:
BHUUPIXJXWQAMT-PWECECGKSA-N

Cite this record

CBID:157872 http://www.chembase.cn/molecule-157872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluorophenyl (2S,3R)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoate
IUPAC Traditional name
pentafluorophenyl (2S,3R)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoate
Synonyms
Fmoc-O-tert-butyl-L-threonine pentafluorophenyl ester
Fmoc-Thr(tBu)-OPfp
Fmoc-O-叔丁基-L-苏氨酸五氟苯酯
CAS Number
117088-31-0
MDL Number
MFCD00077076
Beilstein Number
4627753
PubChem SID
162252008
24844991
PubChem CID
16210999

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
00224 external link Add to cart Please log in.
Data Source Data ID
PubChem 16210999 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.636736  H Acceptors
H Donor LogD (pH = 5.5) 6.629428 
LogD (pH = 7.4) 6.6292076  Log P 6.6294303 
Molar Refractivity 134.7251 cm3 Polarizability 52.249813 Å3
Polar Surface Area 73.86 Å2 Rotatable Bonds 10 
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
≥97.0% expand Show data source
Empirical Formula (Hill Notation)
C29H26F5NO5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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