Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03537"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Alpha Amino Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Phenols and Derivatives
Imidazolidinones
Tertiary Carboxylic Acid Amides
Polyols
Tertiary Amines
1,2-Aminoalcohols
Polyamines
Primary Alcohols
Enols
Carboxylic Acids
Dialkylamines
Enolates
Monoalkylamines
phenol derivative
benzene
imidazolidinone
imidazolidine
tertiary carboxylic acid amide
1,2-aminoalcohol
tertiary amine
carboxamide group
polyol
secondary amine
enol
carboxylic acid
enolate
secondary aliphatic amine
polyamine
primary alcohol
primary aliphatic amine
alcohol
amine
primary amine
organonitrogen compound
logP
-2.4
ALOGPS
logS
-1.7
ALOGPS
Water Solubility
5.93e+00 g/l
ALOGPS
logP
-3.2
ChemAxon
IUPAC Name
2-[(2S,4S)-2-[(1S)-1-amino-2-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-5-oxoimidazolidin-1-yl]acetic acid
ChemAxon
Traditional IUPAC Name
[(2S,4S)-2-[(1S)-1-amino-2-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-5-oxoimidazolidin-1-yl]acetic acid
ChemAxon
Molecular Weight
309.3178
ChemAxon
Monoisotopic Weight
309.132470733
ChemAxon
SMILES
N[C@H](CO)[C@H]1N[C@@H](CC2=CC=C(O)C=C2)C(=O)N1CC(O)=O
ChemAxon
Molecular Formula
C14H19N3O5
ChemAxon
InChI
InChI=1S/C14H19N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-4,10-11,13,16,18-19H,5-7,15H2,(H,20,21)/t10-,11+,13+/m1/s1
ChemAxon
InChIKey
InChIKey=IOOVFQXJDCDSOE-MDZLAQPJSA-N
ChemAxon
Polar Surface Area (PSA)
136.12
ChemAxon
Refractivity
76.25
ChemAxon
Polarizability
30.65
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
3.47
ChemAxon
pKa (strongest basic)
8.01
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936708
PubChem Substance
46505470
PDB
CSY
"
|
| owl:sameAs | |
| rdf:type | |
| rdfs:label |
"[4-(4-Hydroxy-Benzyl)-2-(2-Hydroxy-1-Methyl-Ethyl)-5-Oxo-Imidazolidin-1-Yl]-Acetic Acid"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object