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269726-72-9 molecular structure
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(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[2-(trifluoromethyl)phenyl]butanoic acid

ChemBase ID: 39396
Molecular Formular: C26H22F3NO4
Molecular Mass: 469.4523896
Monoisotopic Mass: 469.15009285
SMILES and InChIs

SMILES:
c1(C[C@H](CC(=O)O)NC(=O)OCC2c3c(c4c2cccc4)cccc3)c(cccc1)C(F)(F)F
Canonical SMILES:
OC(=O)C[C@@H](Cc1ccccc1C(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C26H22F3NO4/c27-26(28,29)23-12-6-1-7-16(23)13-17(14-24(31)32)30-25(33)34-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,30,33)(H,31,32)/t17-/m1/s1
InChIKey:
AMHLUOQJPWBMSQ-QGZVFWFLSA-N

Cite this record

CBID:39396 http://www.chembase.cn/molecule-39396.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[2-(trifluoromethyl)phenyl]butanoic acid
IUPAC Traditional name
(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[2-(trifluoromethyl)phenyl]butanoic acid
Synonyms
Fmoc-(R)-3-amino-4-(2-trifluoromethylphenyl)-butyric acid
CAS Number
269726-72-9
MDL Number
MFCD01860967
PubChem SID
161002703
PubChem CID
7009811

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
042306 external link Add to cart Please log in.
Data Source Data ID
PubChem 7009811 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4368186  H Acceptors
H Donor LogD (pH = 5.5) 4.5666018 
LogD (pH = 7.4) 2.804966  Log P 5.664315 
Molar Refractivity 119.7941 cm3 Polarizability 46.39528 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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