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167993-21-7 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[2-(trifluoromethyl)phenyl]propanoic acid

ChemBase ID: 813582
Molecular Formular: C15H18F3NO4
Molecular Mass: 333.3029296
Monoisotopic Mass: 333.11879272
SMILES and InChIs

SMILES:
N([C@@H](Cc1c(cccc1)C(F)(F)F)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccccc1C(F)(F)F
InChI:
InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-6-4-5-7-10(9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1
InChIKey:
XKMOOODKNPYTEE-NSHDSACASA-N

Cite this record

CBID:813582 http://www.chembase.cn/molecule-813582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[2-(trifluoromethyl)phenyl]propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
Synonyms
BOC-2-(TRIFLUOROMETHYL)-L-PHENYLALANINE
CAS Number
167993-21-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35431 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35431 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9518304  H Acceptors
H Donor LogD (pH = 5.5) 1.8917807 
LogD (pH = 7.4) 0.26151368  Log P 3.447561 
Molar Refractivity 75.963 cm3 Polarizability 28.752922 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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