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885457-17-0 molecular structure
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(2R)-2-amino-3-[(2-ethoxyethyl)sulfanyl]propanoic acid

ChemBase ID: 168342
Molecular Formular: C7H15NO3S
Molecular Mass: 193.2639
Monoisotopic Mass: 193.07726435
SMILES and InChIs

SMILES:
C(CSC[C@H](N)C(=O)O)OCC
Canonical SMILES:
CCOCCSC[C@@H](C(=O)O)N
InChI:
InChI=1S/C7H15NO3S/c1-2-11-3-4-12-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1
InChIKey:
ALMNPOWSXDDYKJ-LURJTMIESA-N

Cite this record

CBID:168342 http://www.chembase.cn/molecule-168342.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-[(2-ethoxyethyl)sulfanyl]propanoic acid
IUPAC Traditional name
(2R)-2-amino-3-[(2-ethoxyethyl)sulfanyl]propanoic acid
Synonyms
3-(2-Ethoxyethylthio)alanine
2-Ethoxyethyl-L-cysteine
CAS Number
885457-17-0
PubChem SID
162262474
PubChem CID
29979561

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E892000 external link Add to cart
PubChem 29979561 external link
Data Source Data ID Price
TRC
E892000 external link Add to cart Please log in.
Data Source Data ID
PubChem 29979561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4339676  H Acceptors
H Donor LogD (pH = 5.5) -2.3546214 
LogD (pH = 7.4) -2.361635  Log P -2.3546133 
Molar Refractivity 48.8699 cm3 Polarizability 19.464066 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
195-200°C (dec.) expand Show data source
Storage Condition
Refrigerator, 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 - E892000 external link
A derivative of Cysteine.

REFERENCES

REFERENCES

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  • • Verderame, M., et al.: J. Pharm. Sci., 50, 312 (1961)
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PATENTS

PATENTS

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INTERNET

INTERNET

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