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benzyl N-[(1S)-2-(4-hydroxyphenyl)-1-{[(2S)-4-($l^{5},-diazynylidene)-3-oxobutan-2-yl]carbamoyl}ethyl]carbamate
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ChemBase ID:
106500
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Molecular Formular:
C21H22N4O5
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Molecular Mass:
410.42318
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Monoisotopic Mass:
410.15901982
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SMILES and InChIs
SMILES:
C[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-]
Canonical SMILES:
[N-]=[N+]=CC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)C
InChI:
InChI=1S/C21H22N4O5/c1-14(19(27)12-23-22)24-20(28)18(11-15-7-9-17(26)10-8-15)25-21(29)30-13-16-5-3-2-4-6-16/h2-10,12,14,18,26H,11,13H2,1H3,(H,24,28)(H,25,29)/t14-,18-/m0/s1
InChIKey:
TXJDZDFQZSKGHC-KSSFIOAISA-N
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Cite this record
CBID:106500 http://www.chembase.cn/molecule-106500.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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benzyl N-[(1S)-2-(4-hydroxyphenyl)-1-{[(2S)-4-($l^{5},-diazynylidene)-3-oxobutan-2-yl]carbamoyl}ethyl]carbamate
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IUPAC Traditional name
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benzyl N-[(1S)-2-(4-hydroxyphenyl)-1-{[(2S)-4-($l^{5},-diazynylidene)-3-oxobutan-2-yl]carbamoyl}ethyl]carbamate
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Synonyms
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Z-Tyr-Ala-DMK
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Z-YA-DMK
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Z-Tyr-Ala-Diazomethylketone
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.859708
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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1.3110205
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LogD (pH = 7.4)
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1.3050785
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Log P
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1.3110971
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Molar Refractivity
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107.182 cm3
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Polarizability
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41.616676 Å3
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Polar Surface Area
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121.8 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent