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32926-43-5 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoic acid

ChemBase ID: 152688
Molecular Formular: C30H31N3O4
Molecular Mass: 497.58484
Monoisotopic Mass: 497.23145649
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](Cc1cn(cn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)[C@H](Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C30H31N3O4/c1-29(2,3)37-28(36)32-26(27(34)35)19-25-20-33(21-31-25)30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,20-21,26H,19H2,1-3H3,(H,32,36)(H,34,35)/t26-/m0/s1
InChIKey:
OYXZPXVCRAAKCM-SANMLTNESA-N

Cite this record

CBID:152688 http://www.chembase.cn/molecule-152688.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-[1-(triphenylmethyl)imidazol-4-yl]propanoic acid
Synonyms
Boc-His(Trt)-OH
Nα-Boc-N(im)-trityl-L-histidine
Boc-His(Trt)-OH
(S)-2-((tert-Butoxycarbonyl)aMino)-3-(1-trityl-1H-iMidazol-4-yl)propanoic acid
Nα-Boc-N(im)-三苯甲基-L-组氨酸
CAS Number
32926-43-5
MDL Number
MFCD00153307
Beilstein Number
732035
PubChem SID
162246831
24849447
PubChem CID
13968084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13968084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.617503  H Acceptors
H Donor LogD (pH = 5.5) 4.524236 
LogD (pH = 7.4) 3.4143748  Log P 4.5825353 
Molar Refractivity 142.3132 cm3 Polarizability 54.811806 Å3
Polar Surface Area 93.45 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~130 °C (dec.) expand Show data source
Optical Rotation
[α]20/D +12.5±1.0°, c = 1% in methanol 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
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C30H31N3O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15449 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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