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205445-53-0 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,5-difluorophenyl)propanoic acid

ChemBase ID: 95161
Molecular Formular: C14H17F2NO4
Molecular Mass: 301.2858864
Monoisotopic Mass: 301.11256447
SMILES and InChIs

SMILES:
O(C(C)(C)C)C(=O)N[C@H](C(=O)O)Cc1cc(cc(c1)F)F
Canonical SMILES:
OC(=O)[C@H](Cc1cc(F)cc(c1)F)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKey:
CZBNUDVCRKSYDG-NSHDSACASA-N

Cite this record

CBID:95161 http://www.chembase.cn/molecule-95161.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-(3,5-difluorophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(3,5-difluorophenyl)propanoic acid
Synonyms
3,5-Difluoro-D-phenylalanine, N-BOC protected
Boc-3,5-difluoro-L-phenylalanine
Boc-Phe(3,5-F2)-OH
Boc-L-3,5-二氟苯丙氨酸
CAS Number
205445-53-0
205445-52-9
MDL Number
MFCD00797555
MFCD00797556
PubChem SID
162081811
PubChem CID
2779009

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779009 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6122477  H Acceptors
H Donor LogD (pH = 5.5) 0.9715747 
LogD (pH = 7.4) -0.4836129  Log P 2.8551164 
Molar Refractivity 70.4221 cm3 Polarizability 27.031775 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
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
Empirical Formula (Hill Notation)
C14H17F2NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 669563 external link
Packaging
500 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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