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PF-06649298

CAT: 0013-GTR19187840-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187840-02Size:25 mg
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Description
PF-06649298
CAS Number
1854061-16-7
Field of Research
Pharmacology & Drug Discovery
Smiles
C (C) (C) (C) C1=CC=C (CC[C@@] (CC (O) =O) (C (O) =O) O) C=C1
Molecular Formula
C16H22O5
Molecular Weight
294.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PF-06649298

a SLC13A5 inhibitor; structure in first source

CAS Number1854061-16-7
PubChem CID127029348
IUPAC Name(2R)-2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid
Molecular FormulaC16H22O5
Molecular Weight294.34
XLogP2.5
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count21
Formal Charge0
Complexity377
SMILES
CC(C)(C)C1=CC=C(C=C1)CC[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1
InChIKey
QNFWRHKLBLSSPB-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of PF-06649298
CAS: 1854061-16-7
CID: 127029348
Formula: C16H22O5
MW: 294.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight294.34
XLogP32.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass294.14672380
Monoisotopic Mass294.14672380
Topological Polar Surface Area94.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity377
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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