Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03885"
| Predicate | Value (sorted: none) |
|---|---|
| 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
Naphthalenes
Amino Fatty Acids
Dicarboxylic Acids and Derivatives
Benzene and Substituted Derivatives
Secondary Carboxylic Acid Amides
Polyols
Thioethers
Carboxylic Acids
Enolates
Polyamines
Monoalkylamines
n-acyl-alpha-amino acid
n-acyl-alpha amino acid or derivative
alpha-amino acid amide
acene
alpha-amino acid or derivative
naphthalene
benzene
dicarboxylic acid derivative
carboxamide group
polyol
secondary carboxylic acid amide
thioether
polyamine
enolate
carboxylic acid
primary aliphatic amine
primary amine
amine
organonitrogen compound
logP
-0.98
ALOGPS
logS
-4.6
ALOGPS
Water Solubility
1.04e-02 g/l
ALOGPS
logP
-1.9
ChemAxon
IUPAC Name
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-[(naphthalen-1-ylmethyl)sulfanyl]ethyl]carbamoyl}butanoic acid
ChemAxon
Traditional IUPAC Name
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-[(naphthalen-1-ylmethyl)sulfanyl]ethyl]carbamoyl}butanoic acid
ChemAxon
Molecular Weight
447.505
ChemAxon
Monoisotopic Weight
447.146406237
ChemAxon
SMILES
N[C@@H](CCC(=O)N[C@H](CSCC1=CC=CC2=C1C=CC=C2)C(=O)NCC(O)=O)C(O)=O
ChemAxon
Molecular Formula
C21H25N3O6S
ChemAxon
InChI
InChI=1S/C21H25N3O6S/c22-16(21(29)30)8-9-18(25)24-17(20(28)23-10-19(26)27)12-31-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,16-17H,8-12,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t16-,17+/m0/s1
ChemAxon
InChIKey
InChIKey=IHZCIRSQSFPOLH-DLBZAZTESA-N
ChemAxon
Polar Surface Area (PSA)
158.82
ChemAxon
Refractivity
114.88
ChemAxon
Polarizability
46.07
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
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936819
PubChem Substance
46505686
PDB
GGC
"
|
| rdfs:label |
"1-Menaphthyl Glutathione Conjugate"
|
| 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