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54613-99-9 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-6-({[(2-chlorophenyl)methoxy]carbonyl}amino)hexanoic acid

ChemBase ID: 152289
Molecular Formular: C19H27ClN2O6
Molecular Mass: 414.88048
Monoisotopic Mass: 414.15576427
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)O
Canonical SMILES:
O=C(OCc1ccccc1Cl)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C19H27ClN2O6/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:
ATUMDPHEFWGCJF-HNNXBMFYSA-N

Cite this record

CBID:152289 http://www.chembase.cn/molecule-152289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-6-({[(2-chlorophenyl)methoxy]carbonyl}amino)hexanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-6-({[(2-chlorophenyl)methoxy]carbonyl}amino)hexanoic acid
Synonyms
Nα-Boc-Nε-(2-chloro-Z)-L-lysine
Boc-Lys(2-Cl-Z)-OH
Boc-Lys(2-Cl-Z)-OH
Nα-t-Boc-Nε-(2-chloro-Cbz)-L-lysine
Nα-叔丁氧羰基-Nε-(2-氯苄氧羰基)-L-赖氨酸
Boc-Lys(2-Cl-Z)-OH
CAS Number
54613-99-9
MDL Number
MFCD00038386
Beilstein Number
3598068
PubChem SID
162246434
24849396
PubChem CID
7269331

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7269331 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7663484  H Acceptors
H Donor LogD (pH = 5.5) 1.8134379 
LogD (pH = 7.4) 0.27062693  Log P 3.548141 
Molar Refractivity 103.1673 cm3 Polarizability 40.580376 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
70-73 °C expand Show data source
Optical Rotation
[α]20/D -11±1°, c = 2% in DMF 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥98.0% (T) expand Show data source
Empirical Formula (Hill Notation)
C19H27ClN2O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B8389 external link
Application
Protected lysine especially suited for solid phase peptide synthesis; the 2-CI-Z protection is about 50 times more stable than the Z-group.1
Sigma Aldrich - 15399 external link
Application
Protected lysine especially suited for solid phase peptide synthesis; the 2-CI-Z protection is about 50 times more stable than the Z-group.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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