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33164-70-4 molecular structure
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N-cyclohexylcyclohexanaminium (2S)-2-acetamido-3-[(4-hydroxybutan-2-yl)sulfanyl]propanoate

ChemBase ID: 159105
Molecular Formular: C21H40N2O4S
Molecular Mass: 416.6183
Monoisotopic Mass: 416.27087877
SMILES and InChIs

SMILES:
OCCC(C)SC[C@@H](NC(=O)C)C(=O)[O-].C1(CCCCC1)[NH2+]C1CCCCC1
Canonical SMILES:
C1CCC(CC1)[NH2+]C1CCCCC1.OCCC(SC[C@H](C(=O)[O-])NC(=O)C)C
InChI:
InChI=1S/C12H23N.C9H17NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6(3-4-11)15-5-8(9(13)14)10-7(2)12/h11-13H,1-10H2;6,8,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t;6?,8-/m.1/s1
InChIKey:
FUBHBRRJHGBLML-AMOYBQQFSA-N

Cite this record

CBID:159105 http://www.chembase.cn/molecule-159105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-cyclohexylcyclohexanaminium (2S)-2-acetamido-3-[(4-hydroxybutan-2-yl)sulfanyl]propanoate
IUPAC Traditional name
dicyclohexylammonium (2S)-2-acetamido-3-[(4-hydroxybutan-2-yl)sulfanyl]propanoate
Synonyms
3-Hydroxy-1-methylpropylmercapturic Acid Dicyclohexylammonium Salt
N-Acetyl-S-(3-hydroxypropyl-1-methyl)-L-cysteine Dicyclohexylammonium Salt(Mixture of Diastereomers)
CAS Number
33164-70-4
PubChem SID
162253240
PubChem CID
71312800

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A179125 external link Add to cart
PubChem 71312800 external link
Data Source Data ID Price
TRC
A179125 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312800 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9803793  H Acceptors
H Donor LogD (pH = 5.5) -2.2737565 
LogD (pH = 7.4) -3.9156432  Log P -0.7454267 
Molar Refractivity 68.8304 cm3 Polarizability 22.697947 Å3
Polar Surface Area 89.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
Melting Point
176-178°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere 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 - A179125 external link
A metabolite of Crotonaldehyde.

REFERENCES

REFERENCES

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  • • Gray, J.M., and Barnsley, E.A.: Xenobiotica, 1, 55 (1971)
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PATENTS

PATENTS

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INTERNET

INTERNET

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