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41153-30-4 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid

ChemBase ID: 152609
Molecular Formular: C14H18FNO4
Molecular Mass: 283.2954232
Monoisotopic Mass: 283.12198628
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)F)C(=O)O
Canonical SMILES:
OC(=O)[C@H](Cc1ccc(cc1)F)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey:
RCXSXRAUMLKRRL-NSHDSACASA-N

Cite this record

CBID:152609 http://www.chembase.cn/molecule-152609.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-(4-fluorophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid
Synonyms
Boc-4-fluoro-L-phenylalanine
Boc-Phe(4-F)-OH
BOC-L-4-FLUOROPHENYLALANINE
Boc-L-4-氟苯丙氨酸
CAS Number
41153-30-4
MDL Number
MFCD00079672
Beilstein Number
4323475
PubChem SID
162246754
24849352
PubChem CID
7020910

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7020910 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8335617  H Acceptors
H Donor LogD (pH = 5.5) 1.0426267 
LogD (pH = 7.4) -0.5342336  Log P 2.7124143 
Molar Refractivity 70.2057 cm3 Polarizability 27.239311 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
83-86 °C 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
≥99.0% (TLC) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C14H18FNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15352 external link
Packaging
1, 5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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