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220497-48-3 molecular structure
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(2S)-3-(3-bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 39045
Molecular Formular: C24H20BrNO4
Molecular Mass: 466.3239
Monoisotopic Mass: 465.05757013
SMILES and InChIs

SMILES:
c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1cccc(c1)Br)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H20BrNO4/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:
CALGTIKYXVBTAO-QFIPXVFZSA-N

Cite this record

CBID:39045 http://www.chembase.cn/molecule-39045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-(3-bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-(3-bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
Fmoc-3-bromo-L-phenylalanine
CAS Number
220497-48-3
MDL Number
MFCD01311744
PubChem SID
161002352
PubChem CID
2734448

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
041945 external link Add to cart Please log in.
Data Source Data ID
PubChem 2734448 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.193187  H Acceptors
H Donor LogD (pH = 5.5) 3.1867058 
LogD (pH = 7.4) 2.023762  Log P 5.470396 
Molar Refractivity 116.8189 cm3 Polarizability 46.27737 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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