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1041285-62-4 molecular structure
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sodium 3-[(2-carboxylato-2-acetamidoethyl)sulfanyl]butanoate

ChemBase ID: 814630
Molecular Formular: C9H13NNaO5S-
Molecular Mass: 270.25799
Monoisotopic Mass: 270.0412128
SMILES and InChIs

SMILES:
C(=O)(CC(C)SCC(C(=O)[O-])NC(=O)C)[O-].[Na+]
Canonical SMILES:
[O-]C(=O)CC(SCC(C(=O)[O-])NC(=O)C)C.[Na+]
InChI:
InChI=1S/C9H15NO5S.Na/c1-5(3-8(12)13)16-4-7(9(14)15)10-6(2)11;/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15);/q;+1/p-2
InChIKey:
FOKVMHRYHFBGGW-UHFFFAOYSA-L

Cite this record

CBID:814630 http://www.chembase.cn/molecule-814630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-[(2-carboxylato-2-acetamidoethyl)sulfanyl]butanoate
IUPAC Traditional name
sodium 3-[(2-carboxylato-2-acetamidoethyl)sulfanyl]butanoate
Synonyms
sodium 3-((R)-2-acetamido-2-carboxylatoethylthio)butanoate
CAS Number
1041285-62-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36829 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36829 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5830293  H Acceptors
H Donor LogD (pH = 5.5) -3.431483 
LogD (pH = 7.4) -6.664187  Log P -0.4002884 
Molar Refractivity 79.2938 cm3 Polarizability 22.565247 Å3
Polar Surface Area 109.36 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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