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Ac-DEVD-pNA (Caspase-3 Substrate)

CAT: 0013-GTR19153965-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19153965-01Size:100 mg
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Description
Ac-DEVD-pNA is a colorimetric substrate for caspase-3 (CPP32) and related cysteine proteases.
CAS Number
189684-50-2
Field of Research
Cell Biology
Purity
>98%
Smiles
CC ([C@H] (NC ([C@@H] (NC ([C@@H] (NC (C) =O) CC (O) =O) =O) CCC (O) =O) =O) C (N[C@H] (C (NC1=CC=C ([N+] ([O-]) =O) C=C1) =O) CC (O) =O) =O) C
Molecular Formula
C26H34N6O13
Notes
For research use only.

Chemical Information

(4S)-4-[[(2S)-2-Acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-3-(4-nitroanilino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CAS Number189684-50-2
PubChem CID124523546
IUPAC Name(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-3-(4-nitroanilino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC26H34N6O13
Molecular Weight638.6
XLogP-1.4
Topological Polar Surface Area303
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count17
Heavy Atom Count45
Formal Charge0
Complexity1150
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)NC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C26H34N6O13/c1-12(2)22(25(41)30-18(26(42)43)10-19(34)28-14-4-6-15(7-5-14)32(44)45)31-23(39)16(8-9-20(35)36)29-24(40)17(11-21(37)38)27-13(3)33/h4-7,12,16-18,22H,8-11H2,1-3H3,(H,27,33)(H,28,34)(H,29,40)(H,30,41)(H,31,39)(H,35,36)(H,37,38)(H,42,43)/t16-,17-,18-,22-/m0/s1
InChIKey
DAOMBBSDYYRHPX-ORGXJRBJSA-N
Chemical Structure
2D Structure
2D structure of (4S)-4-[[(2S)-2-Acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-3-(4-nitroanilino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CAS: 189684-50-2
CID: 124523546
Formula: C26H34N6O13
MW: 638.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight638.6
XLogP3-1.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count17
Exact Mass638.21838516
Monoisotopic Mass638.21838516
Topological Polar Surface Area303 Ų
Heavy Atom Count45
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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