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308357-14-4 molecular structure
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5-(tert-butoxy)-4-[(tert-butoxy)carbonyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid

ChemBase ID: 169329
Molecular Formular: C29H35NO8
Molecular Mass: 525.5901
Monoisotopic Mass: 525.23626709
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(c1c2cccc1)COC(=O)NC(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
O=C(NC(C(=O)O)CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C29H35NO8/c1-28(2,3)37-25(33)21(26(34)38-29(4,5)6)15-23(24(31)32)30-27(35)36-16-22-19-13-9-7-11-17(19)18-12-8-10-14-20(18)22/h7-14,21-23H,15-16H2,1-6H3,(H,30,35)(H,31,32)
InChIKey:
XJRUHYXXHXECDI-UHFFFAOYSA-N

Cite this record

CBID:169329 http://www.chembase.cn/molecule-169329.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(tert-butoxy)-4-[(tert-butoxy)carbonyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid
IUPAC Traditional name
5-(tert-butoxy)-4-(tert-butoxycarbonyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid
Synonyms
3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1,1,3-propanetricarboxylic Acid 1,1-Bis(1,1-dimethylethyl) Ester
Fmoc-Gla(OtBu)2-OH
N-Fmoc-D,L-γ-carboxyglutamic Acid γ,γ-Di-t-butyl Ester
CAS Number
308357-14-4
PubChem SID
162263461
PubChem CID
5043441

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC F625000 external link Add to cart
PubChem 5043441 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 5043441 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 4.826553  Molar Refractivity 138.8086 cm3
Polarizability 55.801395 Å3 Polar Surface Area 128.23 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 
Acid pKa 3.8000472  H Acceptors
H Donor LogD (pH = 5.5) 3.5910692 
LogD (pH = 7.4) 2.0308583 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ether expand Show data source
Apperance
Off-White Crystalline Solid expand Show data source
Melting Point
102-104°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Stenflo, J., et al.: P.N.A.S. USA, 71, 2730 (1974)
  • • Magnusson, S., et al.: FEBS Lett., 44, 189 (1974)
  • • DeMetz, M., et al.: FEBS Lett., 123, 215 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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