Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03236"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Beta Amino Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Alpha Amino Acids and Derivatives
Amino Fatty Acids
Secondary Carboxylic Acid Amides
Enolates
Polyamines
Carboxylic Acids
Monoalkylamines
carboxamide group
secondary carboxylic acid amide
polyamine
enolate
carboxylic acid
amine
primary amine
primary aliphatic amine
organonitrogen compound
logP
-3.6
ALOGPS
logS
-0.83
ALOGPS
Water Solubility
2.83e+01 g/l
ALOGPS
logP
-5.1
ChemAxon
IUPAC Name
(2S)-2-amino-4-(3-aminopropanamido)butanoic acid
ChemAxon
Traditional IUPAC Name
(2S)-2-amino-4-(3-aminopropanamido)butanoic acid
ChemAxon
Molecular Weight
189.2123
ChemAxon
Monoisotopic Weight
189.111341361
ChemAxon
SMILES
NCCC(=O)NCC[C@H](N)C(O)=O
ChemAxon
Molecular Formula
C7H15N3O3
ChemAxon
InChI
InChI=1S/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/t5-/m0/s1
ChemAxon
InChIKey
InChIKey=ZTTQHTAQUGLWNQ-YFKPBYRVSA-N
ChemAxon
Polar Surface Area (PSA)
118.44
ChemAxon
Refractivity
46.07
ChemAxon
Polarizability
19.52
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
2.35
ChemAxon
pKa (strongest basic)
9.41
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936619
PubChem Substance
46506230
PDB
193
"
|
| rdfs:label |
"(2s)-4-(Beta-Alanylamino)-2-Aminobutanoic Acid"
|
| owl:sameAs | |
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object