Home > Compound List > Compound details
3226-65-1 molecular structure
click picture or here to close

(2S)-2-amino-4-methanesulfinylbutanoic acid

ChemBase ID: 102602
Molecular Formular: C5H11NO3S
Molecular Mass: 165.21074
Monoisotopic Mass: 165.04596422
SMILES and InChIs

SMILES:
CS(=O)CC[C@H](N)C(=O)O
Canonical SMILES:
CS(=O)CC[C@@H](C(=O)O)N
InChI:
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1
InChIKey:
QEFRNWWLZKMPFJ-YGVKFDHGSA-N

Cite this record

CBID:102602 http://www.chembase.cn/molecule-102602.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-4-methanesulfinylbutanoic acid
IUPAC Traditional name
L-methionine sulfoxide
Synonyms
L-2-Amino-4-[methylsulfinyl]butanoic Acid
L-2-Amino-4-(methylsulfinyl)butanoic acid
L-METHIONINE SULFOXIDE
L-Methionine sulfoxide
CAS Number
3226-65-1
EC Number
221-758-0
MDL Number
MFCD00063093
Beilstein Number
4129939
PubChem SID
162089956
24896617
PubChem CID
158980

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 158980 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7416966  H Acceptors
H Donor LogD (pH = 5.5) -4.5651937 
LogD (pH = 7.4) -4.572895  Log P -4.5652614 
Molar Refractivity 39.3427 cm3 Polarizability 15.68321 Å3
Polar Surface Area 80.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
234-235°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Room Temperature (15-30°C) expand Show data source
Storage Warning
Temperature Sensitive, Hygroscopic expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
rat ... Ggt1(116568) expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals TRC TRC
MP Biomedicals - 02102296 external link
Purity: 98%
Crystalline
Toronto Research Chemicals - M260450 external link
An intermediate in the synthesis of the acyclic amino carboxylic acid L-Methionine sulfoximine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lee, B., et al.: J. Biol. Chem., 283, 28361 (2008)
  • • Nordqvist, A., et al.: Bioorg. Med. Chem., 16, 5501 (2008)
  • • Balog, E., et al.: Biochem., 48, 3005 (2008)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle