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198560-68-8 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3-fluorophenyl)propanoic acid

ChemBase ID: 39053
Molecular Formular: C24H20FNO4
Molecular Mass: 405.4183032
Monoisotopic Mass: 405.13763635
SMILES and InChIs

SMILES:
c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)F
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1cccc(c1)F)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H20FNO4/c25-16-7-5-6-15(12-16)13-22(23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKey:
DWSDVARCJDOADL-QFIPXVFZSA-N

Cite this record

CBID:39053 http://www.chembase.cn/molecule-39053.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3-fluorophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3-fluorophenyl)propanoic acid
Synonyms
Fmoc-Phe(3-F)-OH
Fmoc-3-fluoro-L-phenylalanine
Fmoc-3-fluoro-L-phenylalanine
Fmoc-L-3-氟苯丙氨酸
CAS Number
198560-68-8
MDL Number
MFCD00672328
PubChem SID
24871462
161002360
PubChem CID
2734465

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734465 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8033974  H Acceptors
H Donor LogD (pH = 5.5) 3.145431 
LogD (pH = 7.4) 1.583526  Log P 4.8443456 
Molar Refractivity 109.4125 cm3 Polarizability 43.23887 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
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C24H20FNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47815 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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