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133343-34-7 molecular structure
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(2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonylsulfanyl]propanoic acid

ChemBase ID: 313018
Molecular Formular: C15H24N2O7S
Molecular Mass: 376.42526
Monoisotopic Mass: 376.13042212
SMILES and InChIs

SMILES:
N1C(=O)[C@@H]([C@@H]([C@]1([C@H](C(C)C)O)C(=O)SC[C@@H](C(=O)O)NC(=O)C)O)C
Canonical SMILES:
CC(=O)N[C@H](C(=O)O)CSC(=O)[C@@]1(NC(=O)[C@@H]([C@@H]1O)C)[C@H](C(C)C)O
InChI:
InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10+,11+,15-/m1/s1
InChIKey:
DAQAKHDKYAWHCG-RWTHQLGUSA-N

Cite this record

CBID:313018 http://www.chembase.cn/molecule-313018.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonylsulfanyl]propanoic acid
IUPAC Traditional name
lactacystin
Synonyms
Lactacystin
CAS Number
133343-34-7

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S7027 external link Add to cart
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Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6402986  H Acceptors
H Donor LogD (pH = 5.5) -3.0795863 
LogD (pH = 7.4) -4.552016  Log P -1.2231128 
Molar Refractivity 88.0327 cm3 Polarizability 35.217537 Å3
Polar Surface Area 153.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Proteasome expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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