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TLK117

CAT: 0926-CGA68453-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-CGA68453-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
152684-53-2
Smiles
C1=CC=C (C=C1) CSCC (C (=O) NC (C2=CC=CC=C2) C (=O) O) NC (=O) CCC (C (=O) O) N
Molecular Formula
C23H27N3O6S
Molecular Weight
473.5 g/mol
Controlled
No

Chemical Information

Tlk-117
CAS Number152684-53-2
PubChem CID444051
IUPAC Name(2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC23H27N3O6S
Molecular Weight473.5
XLogP-0.9
Topological Polar Surface Area184
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count33
Formal Charge0
Complexity665
SMILES
C1=CC=C(C=C1)CSC[C@@H](C(=O)N[C@H](C2=CC=CC=C2)C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C23H27N3O6S/c24-17(22(29)30)11-12-19(27)25-18(14-33-13-15-7-3-1-4-8-15)21(28)26-20(23(31)32)16-9-5-2-6-10-16/h1-10,17-18,20H,11-14,24H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t17-,18-,20+/m0/s1
InChIKey
ZPSKWMFLCHMEOY-CMKODMSKSA-N
Chemical Structure
2D Structure
2D structure of Tlk-117
CAS: 152684-53-2
CID: 444051
Formula: C23H27N3O6S
MW: 473.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.5
XLogP3-0.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass473.16205676
Monoisotopic Mass473.16205676
Topological Polar Surface Area184 Ų
Heavy Atom Count33
Formal Charge0
Complexity665
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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