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GCPII-IN-1 TFA

CAT: 0931-T62423-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T62423-01Size:1 mg
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CAS Number
1269794-89-9
Target
Carboxypeptidase, PSMA
Related Pathways
Immunology/Inflammation, Proteases/Proteasome
Purity
0.9983
Bioactivity
GCPII-IN-1 TFA is a scaffold inhibitor of glutamate carboxypeptidase II (GCPII; PSMA) with a Ki of 44.3 nM.
Smiles
C(C(O)=O)(F)(F)F.[C@H](NC(N[C@@H](CCCCN)C(O)=O)=O)(CCC(O)=O)C(O)=O
Molecular Formula
C14H22F3N3O9
Molecular Weight
433.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Gcpii-IN-1 tfa
CAS Number1269794-89-9
PubChem CID155289846
IUPAC Name(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC14H22F3N3O9
Molecular Weight433.33
Topological Polar Surface Area216
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Heavy Atom Count29
Formal Charge0
Complexity497
SMILES
C(CCN)C[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C12H21N3O7.C2HF3O2/c13-6-2-1-3-7(10(18)19)14-12(22)15-8(11(20)21)4-5-9(16)17;3-2(4,5)1(6)7/h7-8H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)(H2,14,15,22);(H,6,7)/t7-,8-;/m0./s1
InChIKey
FNWDAQBGACVZNV-WSZWBAFRSA-N
Chemical Structure
2D Structure
2D structure of Gcpii-IN-1 tfa
CAS: 1269794-89-9
CID: 155289846
Formula: C14H22F3N3O9
MW: 433.33
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight433.33
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Exact Mass433.13081377
Monoisotopic Mass433.13081377
Topological Polar Surface Area216 Ų
Heavy Atom Count29
Formal Charge0
Complexity497
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes