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1079950-10-9 molecular structure
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tert-butyl (2S)-3-[(1-carbamoyl-2-hydroxyethyl)sulfanyl]-2-acetamidopropanoate

ChemBase ID: 159313
Molecular Formular: C12H22N2O5S
Molecular Mass: 306.37848
Monoisotopic Mass: 306.12494281
SMILES and InChIs

SMILES:
C([C@H](C(=O)OC(C)(C)C)NC(=O)C)SC(C(=O)N)CO
Canonical SMILES:
OCC(C(=O)N)SC[C@H](C(=O)OC(C)(C)C)NC(=O)C
InChI:
InChI=1S/C12H22N2O5S/c1-7(16)14-8(11(18)19-12(2,3)4)6-20-9(5-15)10(13)17/h8-9,15H,5-6H2,1-4H3,(H2,13,17)(H,14,16)/t8-,9?/m1/s1
InChIKey:
ILNGXZXXLCBIRO-VEDVMXKPSA-N

Cite this record

CBID:159313 http://www.chembase.cn/molecule-159313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2S)-3-[(1-carbamoyl-2-hydroxyethyl)sulfanyl]-2-acetamidopropanoate
IUPAC Traditional name
tert-butyl (2S)-3-[(1-carbamoyl-2-hydroxyethyl)sulfanyl]-2-acetamidopropanoate
Synonyms
N-Acetyl-S-[2-amino-1-(hydroxymethyl)-2-oxoethyl]-L-cysteine-1,1-dimethylethyl Ester
CAS Number
1079950-10-9
PubChem SID
162253448
PubChem CID
71312916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A178985 external link Add to cart
PubChem 71312916 external link
Data Source Data ID Price
TRC
A178985 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312916 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.3123045  H Acceptors
H Donor LogD (pH = 5.5) -1.2428888 
LogD (pH = 7.4) -1.2428935  Log P -1.2428888 
Molar Refractivity 74.9851 cm3 Polarizability 29.828817 Å3
Polar Surface Area 118.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A178985 external link
Metabolite of Acrylamide.

REFERENCES

REFERENCES

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  • • Belov, V.European Journal of Organic Chemistry 26, 4417 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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