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PD-1-IN-24

CAT: 0607-BA6152-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-BA6152-5.1Size:1 mL (10 mM in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2360909-50-6
Form
A solid
Molecular Formula
C27H26F3NO3
Molecular Weight
469.50
Shipping Conditions
Blue ice
Storage Conditions
Tightly sealed and desiccated at -20°C, protect from light.

Chemical Information

(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CAS Number2360909-50-6
PubChem CID147980044
IUPAC Name(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
Molecular FormulaC27H26F3NO3
Molecular Weight469.5
XLogP3.3
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity691
SMILES
CC1=C(C=CC=C1C2=CC=CC=C2)/C=C/C3=C(C=CC(=C3)CN[C@@](C)(CO)C(=O)O)C(F)(F)F
InChI
InChI=1S/C27H26F3NO3/c1-18-20(9-6-10-23(18)21-7-4-3-5-8-21)12-13-22-15-19(11-14-24(22)27(28,29)30)16-31-26(2,17-32)25(33)34/h3-15,31-32H,16-17H2,1-2H3,(H,33,34)/b13-12+/t26-/m0/s1
InChIKey
ITARRJJJADSSAW-JYSHFMIGSA-N
Chemical Structure
2D Structure
2D structure of (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CAS: 2360909-50-6
CID: 147980044
Formula: C27H26F3NO3
MW: 469.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.5
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass469.18647818
Monoisotopic Mass469.18647818
Topological Polar Surface Area69.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity691
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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