CC-3052

CAT: 0013-GTR19195197-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19195197-03Size:100 mg

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Description

CC-3052

CAS Number

216884-02-5

Smiles

C (CC (OC) =O) (N1C (=O) C=2C (C1) =CC=CC2) C3=CC (OC) =C (OC) C=C3

Molecular Formula

C20H21NO5

Molecular Weight

355.38

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

CC-3052

a water-soluble analog of thalidomide; structure in first source

CAS Number	216884-02-5
PubChem CID	112500503
IUPAC Name	methyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
Molecular Formula	C20H21NO5
Molecular Weight	355.4
XLogP	2.4
Topological Polar Surface Area	65.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	26
Formal Charge	0
Complexity	510

SMILES

COC1=C(C=C(C=C1)[C@H](CN2CC3=CC=CC=C3C2=O)C(=O)OC)OC

InChI

InChI=1S/C20H21NO5/c1-24-17-9-8-13(10-18(17)25-2)16(20(23)26-3)12-21-11-14-6-4-5-7-15(14)19(21)22/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1

InChIKey

XUDYTJVYZTVYGI-INIZCTEOSA-N

Chemical Structure

2D Structure

CAS: 216884-02-5

CID: 112500503

Formula: C20H21NO5

MW: 355.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	355.4
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	355.14197277
Monoisotopic Mass	355.14197277
Topological Polar Surface Area	65.1 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	510
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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