Racecadotril Diacid Impurity

CAT: 1299-RM-R010333-01Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:1299-RM-R010333-01Size:10 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

141437-87-8

Synonyms

3,3'-disulfanediylbis (2-benzylpropanoic acid)

Molecular Formula

C20H22O4S2

Molecular Weight

390.52

Target Alternative Name

Racecadotril

Product Name Synonym

3,3'-disulfanediylbis (2-benzylpropanoic acid)

Chemical Information

Racecadotril Diacid Impurity

CAS Number	141437-87-8
PubChem CID	15003868
IUPAC Name	2-benzyl-3-[(2-carboxy-3-phenylpropyl)disulfanyl]propanoic acid
Molecular Formula	C20H22O4S2
Molecular Weight	390.5
XLogP	3.9
Topological Polar Surface Area	125
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Heavy Atom Count	26
Formal Charge	0
Complexity	392

SMILES

C1=CC=C(C=C1)CC(CSSCC(CC2=CC=CC=C2)C(=O)O)C(=O)O

InChI

InChI=1S/C20H22O4S2/c21-19(22)17(11-15-7-3-1-4-8-15)13-25-26-14-18(20(23)24)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,22)(H,23,24)

InChIKey

RKFIJBYEDRXPKA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 141437-87-8

CID: 15003868

Formula: C20H22O4S2

MW: 390.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	390.5
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	390.09595153
Monoisotopic Mass	390.09595153
Topological Polar Surface Area	125 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	392
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes