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261165-02-0 molecular structure
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(2S)-3-(2-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

ChemBase ID: 816312
Molecular Formular: C14H18BrNO4
Molecular Mass: 344.20102
Monoisotopic Mass: 343.04192006
SMILES and InChIs

SMILES:
N([C@@H](Cc1c(cccc1)Br)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccccc1Br
InChI:
InChI=1S/C14H18BrNO4/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:
XDJSTMCSOXSTGZ-NSHDSACASA-N

Cite this record

CBID:816312 http://www.chembase.cn/molecule-816312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-(2-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-(2-bromophenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
Synonyms
BOC-L-2-BROMOPHENYLALANINE
CAS Number
261165-02-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40505 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2064757  H Acceptors
H Donor LogD (pH = 5.5) 1.0672572 
LogD (pH = 7.4) -0.10583244  Log P 3.338465 
Molar Refractivity 77.6121 cm3 Polarizability 30.383793 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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