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84793-07-7 molecular structure
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(4S)-5-(tert-butoxy)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid

ChemBase ID: 70105
Molecular Formular: C24H27NO6
Molecular Mass: 425.47428
Monoisotopic Mass: 425.18383759
SMILES and InChIs

SMILES:
C(=O)(CC[C@@H](C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2ccccc12)O
Canonical SMILES:
OC(=O)CC[C@@H](C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H27NO6/c1-24(2,3)31-22(28)20(12-13-21(26)27)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,26,27)/t20-/m0/s1
InChIKey:
GOPWHXPXSPIIQZ-FQEVSTJZSA-N

Cite this record

CBID:70105 http://www.chembase.cn/molecule-70105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-5-(tert-butoxy)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid
IUPAC Traditional name
(4S)-5-(tert-butoxy)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid
Synonyms
Fmoc-Glu-OtBu
CAS Number
84793-07-7
MDL Number
MFCD00065648
PubChem SID
162035830
PubChem CID
7017912

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7017912 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.135858  H Acceptors
H Donor LogD (pH = 5.5) 2.512453 
LogD (pH = 7.4) 0.8159633  Log P 3.89202 
Molar Refractivity 113.9422 cm3 Polarizability 45.81322 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds 10 
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
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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