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2-AAPA

CAT: 0013-GTR19154395-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19154395-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
2-AAPA
CAS Number
1133387-90-2
Field of Research
Cardiovascular Research, Cell Biology
Purity
>95%
Bioactivity
Glutathione & thioredoxin reductase inhibitor
Form
Powder
Solubility
Soluble in DMSO up to 50 mg/ml
Molecular Formula
C18H22N4O6S4
Molecular Weight
518.7
Storage Conditions
-20°C
Notes
For research use only.
Other Product Names
R, R′-2-Acetylamino-3-[4- (2-acetylamino-2-carboxyethylsulfanylthiocarbonylamino) -phenylthiocarbamoylsulfanyl]propionic acid, hydrate

Chemical Information

S,S'-[1,4-phenylenebis(iminocarbonothioyl)]bis[N-acetyl-l-cysteine]

2-AAPA is an organic molecular entity. It has a role as an EC 1.8.1.* (oxidoreductase acting on sulfur group of donors, NAD(+) or NADP(+) as acceptor) inhibitor.

CAS Number1133387-90-2
PubChem CID127035989
IUPAC Name(2R)-2-acetamido-3-[[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid
Molecular FormulaC18H22N4O6S4
Molecular Weight518.7
XLogP1.3
Topological Polar Surface Area272
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count32
Formal Charge0
Complexity670
SMILES
CC(=O)N[C@@H](CSC(=S)NC1=CC=C(C=C1)NC(=S)SC[C@@H](C(=O)O)NC(=O)C)C(=O)O
InChI
InChI=1S/C18H22N4O6S4/c1-9(23)19-13(15(25)26)7-31-17(29)21-11-3-5-12(6-4-11)22-18(30)32-8-14(16(27)28)20-10(2)24/h3-6,13-14H,7-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,29)(H,22,30)(H,25,26)(H,27,28)/t13-,14-/m0/s1
InChIKey
HTRJZMPLPYYXIN-KBPBESRZSA-N
Chemical Structure
2D Structure
2D structure of S,S'-[1,4-phenylenebis(iminocarbonothioyl)]bis[N-acetyl-l-cysteine]
CAS: 1133387-90-2
CID: 127035989
Formula: C18H22N4O6S4
MW: 518.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.7
XLogP31.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass518.04221913
Monoisotopic Mass518.04221913
Topological Polar Surface Area272 Ų
Heavy Atom Count32
Formal Charge0
Complexity670
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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