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114787-83-6 molecular structure
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methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{1-[(3-methyl-4-nitrophenyl)methyl]-1H-imidazol-4-yl}propanoate

ChemBase ID: 151780
Molecular Formular: C20H26N4O6
Molecular Mass: 418.44364
Monoisotopic Mass: 418.18523457
SMILES and InChIs

SMILES:
Cc1cc(ccc1[N+](=O)[O-])Cn1cc(nc1)C[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
Canonical SMILES:
COC(=O)[C@H](Cc1ncn(c1)Cc1ccc(c(c1)C)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI:
InChI=1S/C20H26N4O6/c1-13-8-14(6-7-17(13)24(27)28)10-23-11-15(21-12-23)9-16(18(25)29-5)22-19(26)30-20(2,3)4/h6-8,11-12,16H,9-10H2,1-5H3,(H,22,26)/t16-/m0/s1
InChIKey:
QICAMETZWUJWGH-INIZCTEOSA-N

Cite this record

CBID:151780 http://www.chembase.cn/molecule-151780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{1-[(3-methyl-4-nitrophenyl)methyl]-1H-imidazol-4-yl}propanoate
IUPAC Traditional name
methyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-{1-[(3-methyl-4-nitrophenyl)methyl]imidazol-4-yl}propanoate
Synonyms
N-Boc-3-(3-methyl-4-nitrobenzyl)-L-histidine methyl ester
N-Boc-3-(3-甲基-4-硝基苄基)-L-组氨酸甲酯
CAS Number
114787-83-6
MDL Number
MFCD03427113
PubChem SID
162245927
24879127
PubChem CID
16217089

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
550582 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217089 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.905057  H Acceptors
H Donor LogD (pH = 5.5) 2.3477619 
LogD (pH = 7.4) 2.9972024  Log P 3.0285146 
Molar Refractivity 109.0106 cm3 Polarizability 41.467033 Å3
Polar Surface Area 128.27 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92-104 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Impurities
≤3 wt. % tert-butyl methyl ether expand Show data source
Empirical Formula (Hill Notation)
C20H26N4O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 550582 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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