Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03004"
| Predicate | Value (sorted: none) |
|---|---|
| ns1:description |
"
experimental
This compound belongs to the monobactams. These are compounds comprising beta-lactam ring is alone and not fused to another ring.
Monobactams
Organic Compounds
Heterocyclic Compounds
Lactams
Beta Lactams
N-acyl-alpha Amino Acids and Derivatives
N-acyl Amines
Amino Fatty Acids
Heterocyclic Fatty Acids
Dicarboxylic Acids and Derivatives
Tertiary Carboxylic Acid Amides
Tertiary Amines
Sulfoxides
Azetidines
Secondary Carboxylic Acid Amides
Polyols
Hemiaminals
Enolates
Polyamines
Aminals
Carboxylic Acids
Alkylthiols
Monoalkylamines
n-acyl-amine
alpha-amino acid or derivative
dicarboxylic acid derivative
tertiary carboxylic acid amide
hemiaminal
tertiary amine
polyol
carboxamide group
azetidine
sulfoxide
secondary carboxylic acid amide
alkylthiol
polyamine
enolate
aminal
carboxylic acid
carboxylic acid derivative
primary aliphatic amine
primary amine
amine
organonitrogen compound
logP
-1.5
ALOGPS
logS
-2.4
ALOGPS
Water Solubility
1.63e+00 g/l
ALOGPS
logP
-5.5
ChemAxon
IUPAC Name
(2S)-2-amino-5-{[(3S,4R)-1-[(1R)-1-carboxy-2-[(S)-methanesulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]carbamoyl}pentanoic acid
ChemAxon
Traditional IUPAC Name
(2S)-2-amino-5-{[(3S,4R)-1-[(1R)-1-carboxy-2-[(S)-methanesulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]carbamoyl}pentanoic acid
ChemAxon
Molecular Weight
395.452
ChemAxon
Monoisotopic Weight
395.082091421
ChemAxon
SMILES
C[S@](=O)C[C@H](N1[C@H](S)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)C1=O)C(O)=O
ChemAxon
Molecular Formula
C13H21N3O7S2
ChemAxon
InChI
InChI=1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7-,9-,11+,25-/m0/s1
ChemAxon
InChIKey
InChIKey=UFLVUEXXBDLOEJ-NBHIPWOASA-N
ChemAxon
Polar Surface Area (PSA)
167.1
ChemAxon
Refractivity
90
ChemAxon
Polarizability
37.89
ChemAxon
Rotatable Bond Count
10
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
1.85
ChemAxon
pKa (strongest basic)
9.49
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936551
PubChem Substance
46506055
PDB
ACS
"
|
| rdfs:label |
"1-[(1s)-Carboxy-2-(Methylsulfinyl)Ethyl]-(3r)-[(5s)-5-Amino-5-Carboxypentanamido]-(4r)-Sulfanylazetidin-2-One"
|
| rdf:type | |
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object