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47592-74-5 molecular structure
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(2S)-6-({[(2-bromophenyl)methoxy]carbonyl}amino)-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid

ChemBase ID: 151712
Molecular Formular: C19H27BrN2O6
Molecular Mass: 459.33148
Monoisotopic Mass: 458.10524859
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Br)C(=O)O
Canonical SMILES:
O=C(OCc1ccccc1Br)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C19H27BrN2O6/c1-19(2,3)28-18(26)22-15(16(23)24)10-6-7-11-21-17(25)27-12-13-8-4-5-9-14(13)20/h4-5,8-9,15H,6-7,10-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t15-/m0/s1
InChIKey:
IBYVEZVZHJKJOU-HNNXBMFYSA-N

Cite this record

CBID:151712 http://www.chembase.cn/molecule-151712.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-6-({[(2-bromophenyl)methoxy]carbonyl}amino)-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid
IUPAC Traditional name
(2S)-6-({[(2-bromophenyl)methoxy]carbonyl}amino)-2-[(tert-butoxycarbonyl)amino]hexanoic acid
Synonyms
Nα-Boc-Nε-(2-bromo-Z)-L-lysine
Boc-Lys(2-Br-Z)-OH
Nα-Boc-Nε-(2-溴代-Z)-L-赖氨酸
CAS Number
47592-74-5
MDL Number
MFCD00076962
PubChem SID
162245862
24849522
PubChem CID
14217189

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
15536 external link Add to cart Please log in.
Data Source Data ID
PubChem 14217189 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7663484  H Acceptors
H Donor LogD (pH = 5.5) 1.978146 
LogD (pH = 7.4) 0.43533486  Log P 3.712849 
Molar Refractivity 105.9853 cm3 Polarizability 41.543396 Å3
Polar Surface Area 113.96 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
72-76 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C19H27BrN2O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15536 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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