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198474-90-7 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-difluorophenyl)propanoic acid

ChemBase ID: 6747
Molecular Formular: C14H17F2NO4
Molecular Mass: 301.2858864
Monoisotopic Mass: 301.11256447
SMILES and InChIs

SMILES:
[C@@H](NC(=O)OC(C)(C)C)(Cc1ccc(c(c1)F)F)C(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccc(c(c1)F)F
InChI:
InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKey:
CYAOPVHXASZUDE-LLVKDONJSA-N

Cite this record

CBID:6747 http://www.chembase.cn/molecule-6747.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-difluorophenyl)propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-(3,4-difluorophenyl)propanoic acid
Synonyms
BOC-D-3,4-Difluorophenylalanine
Boc-3,4-difluoro-D-phenylalanine
Boc-D-Phe(3,4-F2)-OH
3,4-Difluoro-L-phenylalanine, N-BOC protected
Boc-D-3,4-二氟苯丙氨酸
CAS Number
198474-90-7
205445-51-8
MDL Number
MFCD00672518
MFCD00672519
Beilstein Number
9210842
PubChem SID
160970054
24848986
PubChem CID
2736194

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736194 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6125855  H Acceptors
H Donor LogD (pH = 5.5) 0.9719008 
LogD (pH = 7.4) -0.48349276  Log P 2.8551164 
Molar Refractivity 70.4221 cm3 Polarizability 27.029787 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
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)
C14H17F2NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 14993 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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