Home > Compound List > Compound details
114873-00-6 molecular structure
click picture or here to close

(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-fluorophenyl)propanoic acid

ChemBase ID: 98047
Molecular Formular: C14H18FNO4
Molecular Mass: 283.2954232
Monoisotopic Mass: 283.12198628
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)[C@H](C(=O)O)Cc1c(cccc1)F
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccccc1F
InChI:
InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey:
NTWUXBKUDXGMHV-NSHDSACASA-N

Cite this record

CBID:98047 http://www.chembase.cn/molecule-98047.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-fluorophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(2-fluorophenyl)propanoic acid
Synonyms
BOC-L-2-FLUOROPHENYLALANINE
2-Fluoro-D-phenylalanine, N-BOC protected
Boc-2-fluoro-L-phenylalanine
Boc-Phe(2-F)-OH
Boc-L-2-氟苯丙氨酸
CAS Number
114873-00-6
114873-10-8
MDL Number
MFCD00672521
MFCD00672520
Beilstein Number
5347990
PubChem SID
24849011
162084513
PubChem CID
2734496

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734496 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8337796  H Acceptors
H Donor LogD (pH = 5.5) 1.0428373 
LogD (pH = 7.4) -0.5341293  Log P 2.7124143 
Molar Refractivity 70.2057 cm3 Polarizability 27.239216 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
92-96 °C expand Show data source
94-98°C expand Show data source
Optical Rotation
[α]20/D +9±1°, c = 1% in ethyl acetate expand Show data source
Storage Warning
Irritant/Keep Cold 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% (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 - 15024 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle