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923-43-3 molecular structure
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(2R)-2-acetamido-3-[(2-hydroxypropyl)sulfanyl]propanoic acid dihydrate

ChemBase ID: 804054
Molecular Formular: C8H19NO6S
Molecular Mass: 257.30456
Monoisotopic Mass: 257.09330833
SMILES and InChIs

SMILES:
O.O.N([C@@H](CSCC(C)O)C(=O)O)C(=O)C
Canonical SMILES:
CC(CSC[C@@H](C(=O)O)NC(=O)C)O.O.O
InChI:
InChI=1S/C8H15NO4S.2H2O/c1-5(10)3-14-4-7(8(12)13)9-6(2)11;;/h5,7,10H,3-4H2,1-2H3,(H,9,11)(H,12,13);2*1H2/t5?,7-;;/m0../s1
InChIKey:
IBLFCSKITPAWBF-OVEMJYDDSA-N

Cite this record

CBID:804054 http://www.chembase.cn/molecule-804054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-acetamido-3-[(2-hydroxypropyl)sulfanyl]propanoic acid dihydrate
IUPAC Traditional name
(2R)-2-acetamido-3-[(2-hydroxypropyl)sulfanyl]propanoic acid dihydrate
Synonyms
N-ACETYL-S-(2-HYDROXYPROPYL)CYSTEINE, DIHYDRATE
CAS Number
923-43-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20856 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9041018  H Acceptors
H Donor LogD (pH = 5.5) -2.4592583 
LogD (pH = 7.4) -4.068983  Log P -0.85751593 
Molar Refractivity 53.2327 cm3 Polarizability 20.991901 Å3
Polar Surface Area 86.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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