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247113-86-6 molecular structure
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(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[4-(trifluoromethyl)phenyl]propanoic acid

ChemBase ID: 816202
Molecular Formular: C25H20F3NO4
Molecular Mass: 455.4258096
Monoisotopic Mass: 455.13444279
SMILES and InChIs

SMILES:
N([C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)C(F)(F)F)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C25H20F3NO4/c26-25(27,28)16-11-9-15(10-12-16)13-22(23(30)31)29-24(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1
InChIKey:
YMEGJWTUWMVZPD-QFIPXVFZSA-N

Cite this record

CBID:816202 http://www.chembase.cn/molecule-816202.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(trifluoromethyl)phenyl]propanoic acid
Synonyms
FMOC-L-4-TRIFLUOROMETHYLPHENYLALANINE
CAS Number
247113-86-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40124 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O40124 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0135717  H Acceptors
H Donor LogD (pH = 5.5) 4.083036 
LogD (pH = 7.4) 2.4282565  Log P 5.579492 
Molar Refractivity 115.1698 cm3 Polarizability 44.564495 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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