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832733-28-5 molecular structure
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2-({2-[bis(carboxymethyl)amino]ethyl}({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}methyl)amino)acetic acid

ChemBase ID: 172598
Molecular Formular: C13H23N3O9S2
Molecular Mass: 429.46642
Monoisotopic Mass: 429.08757133
SMILES and InChIs

SMILES:
C(N(CCN(CC(=O)NCCSS(=O)(=O)C)CC(=O)O)CC(=O)O)C(=O)O
Canonical SMILES:
O=C(CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O)NCCSS(=O)(=O)C
InChI:
InChI=1S/C13H23N3O9S2/c1-27(24,25)26-5-2-14-10(17)6-15(7-11(18)19)3-4-16(8-12(20)21)9-13(22)23/h2-9H2,1H3,(H,14,17)(H,18,19)(H,20,21)(H,22,23)
InChIKey:
JWPLHLAKENJGRB-UHFFFAOYSA-N

Cite this record

CBID:172598 http://www.chembase.cn/molecule-172598.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({2-[bis(carboxymethyl)amino]ethyl}({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}methyl)amino)acetic acid
IUPAC Traditional name
({2-[bis(carboxymethyl)amino]ethyl}({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}methyl)amino)acetic acid
Synonyms
9,12-Bis(carboxymethyl)-7-oxo-2,3-dithia-6,9,12-triazatetradecan-14-oic acid 2,2-Dioxide
MTS-EDTA
[S-Methanethiosulfonylcysteaminyl]ethylenediamine-N,N,N',N'-Tetraacetic Acid(4:1 mixture of mono-MTS to bis-MTS)
CAS Number
832733-28-5
PubChem SID
164228508
PubChem CID
71433906

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M258835 external link Add to cart
PubChem 71433906 external link
Data Source Data ID Price
TRC
M258835 external link Add to cart Please log in.
Data Source Data ID
PubChem 71433906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4061534  H Acceptors 11 
H Donor LogD (pH = 5.5) -9.54995 
LogD (pH = 7.4) -12.589736  Log P -5.90818 
Molar Refractivity 94.7186 cm3 Polarizability 38.19892 Å3
Polar Surface Area 181.62 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
Methanol expand Show data source
Water, expand Show data source
Apperance
Light Yellow Solid expand Show data source
Melting Point
79-81°C Softens123-125°C Melts expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Moisture sensitive 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 - M258835 external link
A thiol reactive iron chelator.

REFERENCES

REFERENCES

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  • • Arya, R., et al.: Bioconjugate Chem 1991, 2, 323,,,Ebright, Y; Biochemistry 1992, 31, 10664,,,Gaponenko, V; Biochemistry 2000, 39, 15217, Vogtherr, M; J Mol Biol 2002, 318, 1097,,Vogtherr, M; J Mol Biol 2002, 318, 1097
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PATENTS

PATENTS

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INTERNET

INTERNET

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