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112883-39-3 molecular structure
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(2R)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid

ChemBase ID: 38427
Molecular Formular: C23H25NO6
Molecular Mass: 411.4477
Monoisotopic Mass: 411.16818753
SMILES and InChIs

SMILES:
C(=O)(C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC(C)(C)C
Canonical SMILES:
O=C(N[C@@H](C(=O)O)CC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m1/s1
InChIKey:
FODJWPHPWBKDON-LJQANCHMSA-N

Cite this record

CBID:38427 http://www.chembase.cn/molecule-38427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid
IUPAC Traditional name
(2R)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid
Synonyms
N-Alpha-Fmoc-D-aspartic acid beta-t-butyl ester
CAS Number
112883-39-3
MDL Number
MFCD00077050
PubChem SID
161001734
PubChem CID
7018816

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 7018816 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7465017  H Acceptors
H Donor LogD (pH = 5.5) 1.8494807 
LogD (pH = 7.4) 0.31722215  Log P 3.603359 
Molar Refractivity 109.1872 cm3 Polarizability 43.973774 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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