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261360-77-4 molecular structure
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(2R)-3-(3-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

ChemBase ID: 38955
Molecular Formular: C14H18BrNO4
Molecular Mass: 344.20102
Monoisotopic Mass: 343.04192006
SMILES and InChIs

SMILES:
c1c(cc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)Br
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1cccc(c1)Br
InChI:
InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey:
FBUDYESOPLBQIR-LLVKDONJSA-N

Cite this record

CBID:38955 http://www.chembase.cn/molecule-38955.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-(3-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2R)-3-(3-bromophenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
Synonyms
Boc-3-bromo-D-phenylalanine
CAS Number
261360-77-4
MDL Number
MFCD01317704
PubChem SID
161002262
PubChem CID
7006629

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
041853 external link Add to cart Please log in.
Data Source Data ID
PubChem 7006629 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2308917  H Acceptors
H Donor LogD (pH = 5.5) 1.0902407 
LogD (pH = 7.4) -0.10138305  Log P 3.338465 
Molar Refractivity 77.6121 cm3 Polarizability 30.383112 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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