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2-({2-[bis(carboxymethyl)amino]ethyl}({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}methyl)amino)acetic acid
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ChemBase ID:
172598
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Molecular Formular:
C13H23N3O9S2
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Molecular Mass:
429.46642
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Monoisotopic Mass:
429.08757133
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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
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Cite this record
CBID:172598 http://www.chembase.cn/molecule-172598.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-({2-[bis(carboxymethyl)amino]ethyl}({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}methyl)amino)acetic acid
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IUPAC Traditional name
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({2-[bis(carboxymethyl)amino]ethyl}({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}methyl)amino)acetic acid
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Synonyms
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9,12-Bis(carboxymethyl)-7-oxo-2,3-dithia-6,9,12-triazatetradecan-14-oic acid 2,2-Dioxide
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MTS-EDTA
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[S-Methanethiosulfonylcysteaminyl]ethylenediamine-N,N,N',N'-Tetraacetic Acid(4:1 mixture of mono-MTS to bis-MTS)
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.4061534
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H Acceptors
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11
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H Donor
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4
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LogD (pH = 5.5)
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-9.54995
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LogD (pH = 7.4)
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-12.589736
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Log P
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-5.90818
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Molar Refractivity
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94.7186 cm3
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Polarizability
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38.19892 Å3
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Polar Surface Area
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181.62 Å2
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Rotatable Bonds
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15
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • 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
PubChem Patent
Google Patent