Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04341"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"S-(3-Iodobenzyl)Glutathione"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
Peptides
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
N-acyl-alpha Amino Acids
Alpha Amino Acid Amides
Amino Fatty Acids
Iodobenzenes
Aryl Iodides
Dicarboxylic Acids and Derivatives
Secondary Carboxylic Acid Amides
Polyols
Thioethers
Enolates
Carboxylic Acids
Polyamines
Organoiodides
Monoalkylamines
n-acyl-alpha amino acid or derivative
n-acyl-alpha-amino acid
alpha-amino acid amide
alpha-amino acid or derivative
iodobenzene
aryl halide
aryl iodide
benzene
dicarboxylic acid derivative
secondary carboxylic acid amide
polyol
carboxamide group
thioether
enolate
polyamine
carboxylic acid
primary amine
amine
organoiodide
primary aliphatic amine
organohalogen
organonitrogen compound
logP
-2.4
ALOGPS
logS
-4.2
ALOGPS
Water Solubility
3.00e-02 g/l
ALOGPS
logP
-2
ChemAxon
IUPAC Name
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(3-iodophenyl)methyl]sulfanyl}ethyl]carbamoyl}butanoic acid
ChemAxon
Traditional IUPAC Name
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(3-iodophenyl)methyl]sulfanyl}ethyl]carbamoyl}butanoic acid
ChemAxon
Molecular Weight
523.343
ChemAxon
Monoisotopic Weight
523.027399561
ChemAxon
SMILES
N[C@@H](CCC(=O)N[C@H](CSCC1=CC=CC(I)=C1)C(=O)NCC(O)=O)C(O)=O
ChemAxon
Molecular Formula
C17H22IN3O6S
ChemAxon
InChI
InChI=1S/C17H22IN3O6S/c18-11-3-1-2-10(6-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)5-4-12(19)17(26)27/h1-3,6,12-13H,4-5,7-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13+/m0/s1
ChemAxon
InChIKey
InChIKey=AHWSFXKKIDTZBI-QWHCGFSZSA-N
ChemAxon
Polar Surface Area (PSA)
158.82
ChemAxon
Refractivity
111.79
ChemAxon
Polarizability
45.68
ChemAxon
Rotatable Bond Count
12
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
1.81
ChemAxon
pKa (strongest basic)
9.31
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
0
ChemAxon
PubChem Compound
46936951
PubChem Substance
46508698
PDB
GBI
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object