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144889-50-9 molecular structure
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(2R)-3-[(3,4-dihydroxybutyl)sulfanyl]-2-acetamidopropanoic acid

ChemBase ID: 812616
Molecular Formular: C9H17NO5S
Molecular Mass: 251.29998
Monoisotopic Mass: 251.08274365
SMILES and InChIs

SMILES:
N([C@@H](CSCCC(CO)O)C(=O)O)C(=O)C
Canonical SMILES:
OCC(CCSC[C@@H](C(=O)O)NC(=O)C)O
InChI:
InChI=1S/C9H17NO5S/c1-6(12)10-8(9(14)15)5-16-3-2-7(13)4-11/h7-8,11,13H,2-5H2,1H3,(H,10,12)(H,14,15)/t7?,8-/m0/s1
InChIKey:
VGJNEDFZFZCLSX-MQWKRIRWSA-N

Cite this record

CBID:812616 http://www.chembase.cn/molecule-812616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-[(3,4-dihydroxybutyl)sulfanyl]-2-acetamidopropanoic acid
IUPAC Traditional name
(2R)-3-[(3,4-dihydroxybutyl)sulfanyl]-2-acetamidopropanoic acid
Synonyms
N-ACETYL-S-(3,4-DIHYDROXYBUTYL)-L-CYSTEINE
CAS Number
144889-50-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32908 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8341944  H Acceptors
H Donor LogD (pH = 5.5) -3.357736 
LogD (pH = 7.4) -4.9349036  Log P -1.6885587 
Molar Refractivity 59.4878 cm3 Polarizability 23.497541 Å3
Polar Surface Area 106.86 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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