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261360-76-3 molecular structure
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(2S)-3-(2-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

ChemBase ID: 38934
Molecular Formular: C14H18BrNO4
Molecular Mass: 344.20102
Monoisotopic Mass: 343.04192006
SMILES and InChIs

SMILES:
c1cc(c(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)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:38934 http://www.chembase.cn/molecule-38934.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
2-Bromo-D-phenylalanine, N-BOC protected
2-Bromo-L-phenylalanine, N-BOC protected
Boc-2-bromo-L-phenylalanine
Boc-2-bromo-L-phenylalanine
Boc-Phe(2-Br)-OH
Boc-L-2-溴-苯丙氨酸
CAS Number
261360-76-3
261165-02-0
261165-02-2
MDL Number
MFCD01317709
MFCD01317703
PubChem SID
161002241
PubChem CID
2734475

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

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C14H18BrNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 672203 external link
Packaging
500 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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