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35899-43-5 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[1-(4-methylbenzenesulfonyl)-1H-imidazol-4-yl]propanoic acid

ChemBase ID: 131059
Molecular Formular: C18H23N3O6S
Molecular Mass: 409.45672
Monoisotopic Mass: 409.13075647
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)n1cc(nc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ncn(c1)S(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C18H23N3O6S/c1-12-5-7-14(8-6-12)28(25,26)21-10-13(19-11-21)9-15(16(22)23)20-17(24)27-18(2,3)4/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,22,23)/t15-/m0/s1
InChIKey:
DCLJSEPKYJSEHW-HNNXBMFYSA-N

Cite this record

CBID:131059 http://www.chembase.cn/molecule-131059.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-(4-methylbenzenesulfonyl)-1H-imidazol-4-yl]propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-[1-(4-methylbenzenesulfonyl)imidazol-4-yl]propanoic acid
Synonyms
Boc-L-His(Tos)-OH.DCHA
Nalpha-Boc-1-toluenesulfonyl-L-histidine
Boc-His(Tos)-OH
Nα-Boc-N(im)-tosyl-L-histidine
Nα-Boc-N(im)-甲苯磺酰基-L-组氨酸
CAS Number
35899-43-5
MDL Number
MFCD00065967
Beilstein Number
769957
PubChem SID
24849547
162225337
PubChem CID
6455010

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6455010 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9210231  H Acceptors
H Donor LogD (pH = 5.5) -0.43619066 
LogD (pH = 7.4) -1.5350006  Log P 1.0790894 
Molar Refractivity 100.4278 cm3 Polarizability 39.89725 Å3
Polar Surface Area 127.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~125 °C (dec.) expand Show data source
ca 125°C dec. expand Show data source
Optical Rotation
[α]20/D +16±1°, c = 1% in methanol expand Show data source
+16 (c=1 in methanol) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
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
Purity
≥98.0% (TLC) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C18H23N3O6S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15559 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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