Home > Compound List > Compound details
1184993-97-2 molecular structure
click picture or here to close

2-[2-(2H3)methyl-3-sulfanyl(3,3-2H2)propanamido]acetic acid

ChemBase ID: 172776
Molecular Formular: C6H11NO3S
Molecular Mass: 177.22144
Monoisotopic Mass: 177.04596422
SMILES and InChIs

SMILES:
SCC(C(=O)NCC(=O)O)C
Canonical SMILES:
CC(C(=O)NCC(=O)O)CS
InChI:
InChI=1S/C6H11NO3S/c1-4(3-11)6(10)7-2-5(8)9/h4,11H,2-3H2,1H3,(H,7,10)(H,8,9)
InChIKey:
VXOCIBBWDLKODX-UHFFFAOYSA-N

Cite this record

CBID:172776 http://www.chembase.cn/molecule-172776.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(2H3)methyl-3-sulfanyl(3,3-2H2)propanamido]acetic acid
IUPAC Traditional name
[2-(2H3)methyl-3-sulfanyl(3,3-2H2)propanamido]acetic acid
Synonyms
3-Mercapto-2-methyl-propionylaminoacetic Acid-d5
DA 12-d5
RHC 2973-d5
RHCG 2973-d5
N-(3-Mercapto-2-methylpropanoyl)glycine-d5
CAS Number
1184993-97-2
PubChem SID
164228686
PubChem CID
45039705

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M254002 external link Add to cart
PubChem 45039705 external link
Data Source Data ID Price
TRC
M254002 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9944606  H Acceptors
H Donor LogD (pH = 5.5) -1.62932 
LogD (pH = 7.4) -3.2775578  Log P -0.11450859 
Molar Refractivity 42.4519 cm3 Polarizability 16.657019 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
115-117°C 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 - M254002 external link
A deuterated homolog of Tiopronin. An angiotensin-converting enzyme inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fournie-Zaluski, M.C., et al.: Eur. J. Biochem., 139, 267 (1984)
  • • Suh, J.T., et al.: J. Med. Chem., 28, 57 (1984)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle