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26289-39-4 molecular structure
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(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-[(2,4-dinitrophenyl)sulfanyl]ethyl]carbamoyl}butanoic acid

ChemBase ID: 2194
Molecular Formular: C16H19N5O10S
Molecular Mass: 473.41456
Monoisotopic Mass: 473.08526283
SMILES and InChIs

SMILES:
N[C@@H](CCC(=O)N[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O
Canonical SMILES:
O=C(N[C@@H](C(=O)NCC(=O)O)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC[C@@H](C(=O)O)N
InChI:
InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10+/m0/s1
InChIKey:
FXEUKVKGTKDDIQ-VHSXEESVSA-N

Cite this record

CBID:2194 http://www.chembase.cn/molecule-2194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-[(2,4-dinitrophenyl)sulfanyl]ethyl]carbamoyl}butanoic acid
IUPAC Traditional name
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-[(2,4-dinitrophenyl)sulfanyl]ethyl]carbamoyl}butanoic acid
Synonyms
Glutathione S-(2,4 Dinitrobenzene)
1-(S-Glutathionyl)-2,4-Dinitrobenzene
CAS Number
26289-39-4
PubChem SID
46504887
160965647
PubChem CID
25322935

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.5951588  H Acceptors 11 
H Donor LogD (pH = 5.5) -5.712277 
LogD (pH = 7.4) -6.634855  Log P -3.2980611 
Molar Refractivity 108.3405 cm3 Polarizability 41.003197 Å3
Polar Surface Area 250.46 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 
Log P -1.33  LOG S -4.17 
Solubility (Water) 3.19e-02 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB02458 external link
Drug information: experimental
DrugBank - DB04412 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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