Carbocisteine

CAT: 0127-BUP19697Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-BUP19697Size:1 g

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

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CAS Number

2387-59-9

Synonyms

Carbocysteine, Broncodeterge, Mucodyne, S-Carboxymethyl-L-cysteine

Purity

=98%

Smiles

N[C@@H](CSCC(O)=O)C(O)=O

Chemical Information

S-(Carboxymethyl)cysteine

See also: Carbocysteine (annotation moved to).

CAS Number	2387-59-9
PubChem CID	1080
IUPAC Name	2-amino-3-(carboxymethylsulfanyl)propanoic acid
Molecular Formula	C5H9NO4S
Molecular Weight	179.20
XLogP	-3.1
Topological Polar Surface Area	126
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	11
Formal Charge	0
Complexity	161

SMILES

C(C(C(=O)O)N)SCC(=O)O

InChI

InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)

InChIKey

GBFLZEXEOZUWRN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2387-59-9

CID: 1080

Formula: C5H9NO4S

MW: 179.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	179.20
XLogP3	-3.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	179.02522894
Monoisotopic Mass	179.02522894
Topological Polar Surface Area	126 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	161
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes