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Caspase-8 inhibitor

CAT: 0024-sc-3082Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-3082Size:1 mg
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CAS Number
191338-86-0

Chemical Information

Ac-IETD-CHO
CAS Number191338-86-0
PubChem CID11466200
IUPAC Name(4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC21H34N4O10
Molecular Weight502.5
XLogP-2
Topological Polar Surface Area228
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count16
Heavy Atom Count35
Formal Charge0
Complexity803
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)C
InChI
InChI=1S/C21H34N4O10/c1-5-10(2)17(22-12(4)28)20(34)24-14(6-7-15(29)30)19(33)25-18(11(3)27)21(35)23-13(9-26)8-16(31)32/h9-11,13-14,17-18,27H,5-8H2,1-4H3,(H,22,28)(H,23,35)(H,24,34)(H,25,33)(H,29,30)(H,31,32)/t10-,11+,13-,14-,17-,18-/m0/s1
InChIKey
AXTKTZHLZLOIIO-PBEPODTISA-N
Chemical Structure
2D Structure
2D structure of Ac-IETD-CHO
CAS: 191338-86-0
CID: 11466200
Formula: C21H34N4O10
MW: 502.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight502.5
XLogP3-2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count16
Exact Mass502.22749329
Monoisotopic Mass502.22749329
Topological Polar Surface Area228 Ų
Heavy Atom Count35
Formal Charge0
Complexity803
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes