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507472-19-7 molecular structure
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(3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[2-(trifluoromethyl)phenyl]propanoic acid

ChemBase ID: 812543
Molecular Formular: C25H20F3NO4
Molecular Mass: 455.4258096
Monoisotopic Mass: 455.13444279
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1c(cccc1)C(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2)O
Canonical SMILES:
OC(=O)C[C@@H](c1ccccc1C(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C25H20F3NO4/c26-25(27,28)21-12-6-5-11-19(21)22(13-23(30)31)29-24(32)33-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20,22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1
InChIKey:
WUSGYGWDKAFPBR-QFIPXVFZSA-N

Cite this record

CBID:812543 http://www.chembase.cn/molecule-812543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[2-(trifluoromethyl)phenyl]propanoic acid
IUPAC Traditional name
(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[2-(trifluoromethyl)phenyl]propanoic acid
Synonyms
FMOC-(S)-3-AMINO-3-(2-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID
CAS Number
507472-19-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32769 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32769 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3440304  H Acceptors
H Donor LogD (pH = 5.5) 4.1922045 
LogD (pH = 7.4) 2.445149  Log P 5.375654 
Molar Refractivity 115.0391 cm3 Polarizability 44.562134 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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