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346694-78-8 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[2-(trifluoromethyl)phenyl]propanoic acid

ChemBase ID: 38930
Molecular Formular: C15H18F3NO4
Molecular Mass: 333.3029296
Monoisotopic Mass: 333.11879272
SMILES and InChIs

SMILES:
c1cc(c(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C(F)(F)F
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:38930 http://www.chembase.cn/molecule-38930.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
(2R)-2-[(tert-Butoxycarbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
2-(Trifluoromethyl)-D-phenylalanine, N-BOC protected
Boc-2-(trifluoromethyl)-L-phenylalanine
Boc-Phe(2-CF3)-OH
Boc-2-(trifluoromethyl)-L-phenylalanine
Boc-2-(三氟甲基)-L-苯丙氨酸
CAS Number
346694-78-8
167993-21-7
MDL Number
MFCD01862945
MFCD01862946
PubChem SID
24849008
161002237
PubChem CID
2761473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761473 external link

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

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C15H18F3NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15011 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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