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117176-50-8 molecular structure
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benzyl N-[(1S)-2-(4-hydroxyphenyl)-1-{[(2S)-4-($l^{5},-diazynylidene)-3-oxobutan-2-yl]carbamoyl}ethyl]carbamate

ChemBase ID: 106500
Molecular Formular: C21H22N4O5
Molecular Mass: 410.42318
Monoisotopic Mass: 410.15901982
SMILES and InChIs

SMILES:
C[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-]
Canonical SMILES:
[N-]=[N+]=CC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)C
InChI:
InChI=1S/C21H22N4O5/c1-14(19(27)12-23-22)24-20(28)18(11-15-7-9-17(26)10-8-15)25-21(29)30-13-16-5-3-2-4-6-16/h2-10,12,14,18,26H,11,13H2,1H3,(H,24,28)(H,25,29)/t14-,18-/m0/s1
InChIKey:
TXJDZDFQZSKGHC-KSSFIOAISA-N

Cite this record

CBID:106500 http://www.chembase.cn/molecule-106500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-[(1S)-2-(4-hydroxyphenyl)-1-{[(2S)-4-($l^{5},-diazynylidene)-3-oxobutan-2-yl]carbamoyl}ethyl]carbamate
IUPAC Traditional name
benzyl N-[(1S)-2-(4-hydroxyphenyl)-1-{[(2S)-4-($l^{5},-diazynylidene)-3-oxobutan-2-yl]carbamoyl}ethyl]carbamate
Synonyms
Z-Tyr-Ala-DMK
Z-YA-DMK
Z-Tyr-Ala-Diazomethylketone
CAS Number
117176-50-8
PubChem SID
162087210
PubChem CID
15118985

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
03DK008 external link Add to cart Please log in.
Data Source Data ID
PubChem 15118985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.859708  H Acceptors
H Donor LogD (pH = 5.5) 1.3110205 
LogD (pH = 7.4) 1.3050785  Log P 1.3110971 
Molar Refractivity 107.182 cm3 Polarizability 41.616676 Å3
Polar Surface Area 121.8 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 03DK008 external link
An inhibitor for Cathepsin B, L and S.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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