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104091-08-9 molecular structure
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(2R)-5-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid

ChemBase ID: 157278
Molecular Formular: C24H27NO6
Molecular Mass: 425.47428
Monoisotopic Mass: 425.18383759
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)CC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Canonical SMILES:
O=C(N[C@@H](C(=O)O)CCC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H27NO6/c1-24(2,3)31-21(26)13-12-20(22(27)28)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,27,28)/t20-/m1/s1
InChIKey:
OTKXCALUHMPIGM-HXUWFJFHSA-N

Cite this record

CBID:157278 http://www.chembase.cn/molecule-157278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-5-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid
IUPAC Traditional name
(2R)-5-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid
Synonyms
Fmoc-D-glutamic acid 5-tert-butyl ester
Fmoc-D-Glu(OtBu)-OH
N-芴甲氧羰基-D-谷氨酸 5-叔丁酯
CAS Number
104091-08-9
MDL Number
MFCD00077055
PubChem SID
162251415
24846104
PubChem CID
7018822

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
07697 external link Add to cart Please log in.
Data Source Data ID
PubChem 7018822 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.800272  H Acceptors
H Donor LogD (pH = 5.5) 2.1900873 
LogD (pH = 7.4) 0.6297624  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

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83-89 °C expand Show data source
Optical Rotation
[α]/D +4.5±1, c = 1 in acetic acid: water (4:1) expand Show data source
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
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C24H27NO6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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