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269726-74-1 molecular structure
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(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-[3-(trifluoromethyl)phenyl]butanoic acid

ChemBase ID: 39309
Molecular Formular: C16H20F3NO4
Molecular Mass: 347.3295096
Monoisotopic Mass: 347.13444279
SMILES and InChIs

SMILES:
c1(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)cc(ccc1)C(F)(F)F
Canonical SMILES:
OC(=O)C[C@@H](Cc1cccc(c1)C(F)(F)F)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(9-13(21)22)8-10-5-4-6-11(7-10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m1/s1
InChIKey:
ATUJVGXTABSYTK-GFCCVEGCSA-N

Cite this record

CBID:39309 http://www.chembase.cn/molecule-39309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-[3-(trifluoromethyl)phenyl]butanoic acid
IUPAC Traditional name
(3R)-3-[(tert-butoxycarbonyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
Synonyms
Boc-(R)-3-amino-4-(3-trifluoromethylphenyl)-butyric acid
CAS Number
269726-74-1
MDL Number
MFCD01860969
PubChem SID
161002616
PubChem CID
7009814

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 7009814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 4.492149 
H Acceptors H Donor
LogD (pH = 5.5) 2.4851532  LogD (pH = 7.4) 0.7170646 
Log P 3.5323844  Molar Refractivity 80.5873 cm3
Polarizability 30.558147 Å3 Polar Surface Area 75.63 Å2
Rotatable Bonds

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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