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198545-76-5 molecular structure
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(2S)-3-(4-bromophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

ChemBase ID: 816090
Molecular Formular: C24H20BrNO4
Molecular Mass: 466.3239
Monoisotopic Mass: 465.05757013
SMILES and InChIs

SMILES:
N([C@@H](Cc1ccc(cc1)Br)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)Br)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H20BrNO4/c25-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKey:
TVBAVBWXRDHONF-QFIPXVFZSA-N

Cite this record

CBID:816090 http://www.chembase.cn/molecule-816090.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-(4-bromophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
IUPAC Traditional name
(2S)-3-(4-bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
FMOC-L-4-BROMOPHENYLALANINE
CAS Number
198545-76-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O39724 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O39724 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2110586  H Acceptors
H Donor LogD (pH = 5.5) 3.2034974 
LogD (pH = 7.4) 2.0269184  Log P 5.470396 
Molar Refractivity 116.8189 cm3 Polarizability 46.277344 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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