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114873-01-7 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-fluorophenyl)propanoic acid

ChemBase ID: 38964
Molecular Formular: C14H18FNO4
Molecular Mass: 283.2954232
Monoisotopic Mass: 283.12198628
SMILES and InChIs

SMILES:
c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)F
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cccc(c1)F
InChI:
InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey:
FPCCREICRYPTTL-NSHDSACASA-N

Cite this record

CBID:38964 http://www.chembase.cn/molecule-38964.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-fluorophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(3-fluorophenyl)propanoic acid
Synonyms
(2R)-2-[(tert-Butoxycarbonyl)amino]-3-(3-fluorophenyl)propanoic acid
3-Fluoro-D-phenylalanine, N-BOC protected
Boc-Phe(3-F)-OH
N-Boc-3-fluoro-L-phenylalanine
Boc-3-fluoro-L-phenylalanine
Boc-Phe(3-F)-OH
(S)-N-(tert-butoxycarbonyl)-3-fluorophenylalanine
Boc-3-fluoro-L-phenylalanine
N-Boc-3-氟-L-苯基丙氨酸
Boc-L-3-氟苯丙氨酸
CAS Number
114873-01-7
114873-11-9
MDL Number
MFCD00672523
MFCD00672522
Beilstein Number
5347375
PubChem SID
24848991
161002271
PubChem CID
2734492

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8336127  H Acceptors
H Donor LogD (pH = 5.5) 1.0426761 
LogD (pH = 7.4) -0.5342092  Log P 2.7124143 
Molar Refractivity 70.2057 cm3 Polarizability 27.239302 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75-79°C expand Show data source
75-80 °C expand Show data source
75-80°C expand Show data source
Optical Rotation
[α]20/D +6.5±1°, c = 1% in methanol expand Show data source
+6.5 (c=1 in methanol) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold 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
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
95% expand Show data source
TECH expand Show data source
Empirical Formula (Hill Notation)
C14H18FNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 14996 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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