Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02488"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"1-(2-Ethanone)-2-Hydroxy-2-(1-Amino-2-Methyl-2-Ethanol)-4-(2-Dimethyl)Ethane-Imidazoline-5-One;Chromophore (Thr-Leu-Gly)"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the ureides. These are compounds containing an ureide group with the general structure R1-CO-NH-CO-N(R)2R3, formally derived by the acylation of urea.
Ureides
Organic Compounds
Organic Acids and Derivatives
Organic Carbonic Acids and Derivatives
Ureas
Imidazolinones
Tertiary Carboxylic Acid Amides
Secondary Alcohols
Tertiary Amines
1,2-Aminoalcohols
Polyamines
Enolates
Carboxylic Acids
Aldehydes
Monoalkylamines
imidazolinone
3-imidazoline
tertiary carboxylic acid amide
carboxamide group
1,2-aminoalcohol
tertiary amine
secondary alcohol
polyamine
enolate
carboxylic acid derivative
carboxylic acid
amine
organonitrogen compound
primary amine
alcohol
aldehyde
primary aliphatic amine
logP
-0.5
ALOGPS
logS
-1.8
ALOGPS
Water Solubility
4.87e+00 g/l
ALOGPS
logP
-0.54
ChemAxon
IUPAC Name
2-[(2R)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetaldehyde
ChemAxon
Traditional IUPAC Name
chromophore (thr-leu-gly)
ChemAxon
Molecular Weight
271.3128
ChemAxon
Monoisotopic Weight
271.153206175
ChemAxon
SMILES
CC(C)CC1=N[C@](O)([C@H](N)[C@H](C)O)N(CC=O)C1=O
ChemAxon
Molecular Formula
C12H21N3O4
ChemAxon
InChI
InChI=1S/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3/t8-,10+,12+/m0/s1
ChemAxon
InChIKey
InChIKey=WOCXRZLDLXIZRL-MKPLZMMCSA-N
ChemAxon
Polar Surface Area (PSA)
116.22
ChemAxon
Refractivity
68.94
ChemAxon
Polarizability
27.95
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
10.08
ChemAxon
pKa (strongest basic)
7.36
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936404
PubChem Substance
46507037
PDB
CR0
"
|
| 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