Home > Compound List > Compound details
144889-50-9 molecular structure
click picture or here to close

(2S)-3-[(3,4-dihydroxybutyl)sulfanyl]-2-acetamidopropanoic acid

ChemBase ID: 159237
Molecular Formular: C9H17NO5S
Molecular Mass: 251.29998
Monoisotopic Mass: 251.08274365
SMILES and InChIs

SMILES:
OCC(CCSC[C@@H](NC(=O)C)C(=O)O)O
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-/m1/s1
InChIKey:
VGJNEDFZFZCLSX-BRFYHDHCSA-N

Cite this record

CBID:159237 http://www.chembase.cn/molecule-159237.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-[(3,4-dihydroxybutyl)sulfanyl]-2-acetamidopropanoic acid
IUPAC Traditional name
(2S)-3-[(3,4-dihydroxybutyl)sulfanyl]-2-acetamidopropanoic acid
Synonyms
4-(N-Acetyl-L-cystein-S-yl)-1,2-dihydroxybutane, DHBMA,
N-Acetyl-S-(3,4-dihydroxybutyl)-L-cysteine (Mixture of Diastereomers)
CAS Number
144889-50-9
PubChem SID
162253372
PubChem CID
71312868

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A173710 external link Add to cart
PubChem 71312868 external link
Data Source Data ID Price
TRC
A173710 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312868 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.834196  H Acceptors
H Donor LogD (pH = 5.5) -3.3577363 
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

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White to Off-White Waxy Low Melting Solid 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 - A173710 external link
Metabolites of butadiene.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Heavner, D., et al.: J. Pharm. Biomed. Anal., 40, 928 (2006)
  • • Carmella, S., et al.: Chem. Res. Toxicol., 22, 734 (2006)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle