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501015-19-6 molecular structure
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(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-[4-(trifluoromethyl)phenyl]propanoic acid

ChemBase ID: 141836
Molecular Formular: C15H18F3NO4
Molecular Mass: 333.3029296
Monoisotopic Mass: 333.11879272
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccc(cc1)C(F)(F)F
Canonical SMILES:
OC(=O)C[C@H](c1ccc(cc1)C(F)(F)F)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(8-12(20)21)9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1
InChIKey:
WJMVMQYNFZQHGW-LLVKDONJSA-N

Cite this record

CBID:141836 http://www.chembase.cn/molecule-141836.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-[4-(trifluoromethyl)phenyl]propanoic acid
IUPAC Traditional name
(3R)-3-[(tert-butoxycarbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
Synonyms
(R)-3-(Boc-amino)-3-[4-(trifluoromethyl)phenyl]propionic acid
Boc-4-(trifluoromethyl)-L-β-phenylalanine
(R)-Boc-4-(trifluoromethyl)-β-Phe-OH
BOC-(R)-3-AMINO-3-(4-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID
(R)-3-(Boc-氨基)-3-[4-(三氟甲基)苯基]丙酸
Boc-4-(三氟甲基)-L-β-苯丙氨酸
CAS Number
501015-19-6
MDL Number
MFCD03427965
PubChem SID
24886631
162236070
PubChem CID
2761734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761734 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.38803  H Acceptors
H Donor LogD (pH = 5.5) 2.101085 
LogD (pH = 7.4) 0.34651962  Log P 3.2437232 
Molar Refractivity 75.8323 cm3 Polarizability 28.750696 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C15H18F3NO4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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