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198545-46-9 molecular structure
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(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(2-fluorophenyl)propanoic acid

ChemBase ID: 816183
Molecular Formular: C24H20FNO4
Molecular Mass: 405.4183032
Monoisotopic Mass: 405.13763635
SMILES and InChIs

SMILES:
N([C@@H](Cc1c(cccc1)F)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccccc1F)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H20FNO4/c25-21-12-6-1-7-15(21)13-22(23(27)28)26-24(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20,22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKey:
ARHOAMSIDCQWEW-QFIPXVFZSA-N

Cite this record

CBID:816183 http://www.chembase.cn/molecule-816183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(2-fluorophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(2-fluorophenyl)propanoic acid
Synonyms
FMOC-L-2-FLUOROPHENYLALANINE
CAS Number
198545-46-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40029 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O40029 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.803513  H Acceptors
H Donor LogD (pH = 5.5) 3.1455426 
LogD (pH = 7.4) 1.5835793  Log P 4.8443456 
Molar Refractivity 109.4125 cm3 Polarizability 43.238777 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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