S-(Carboxymethyl)cysteine

C₅H₉NO₄SCAS 2387-59-9179.19 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine Sulfide

Properties

Molecular formula: C₅H₉NO₄S
Molar mass: 179.19 g/mol
Exact mass: 179.0252 Da
Melting point: 175–176 °C
logP: -0.78Crippen estimate
Polar surface area: 100.6 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number

2387-59-9

SMILES

NC(CSCC(=O)O)C(=O)O

InChIKey

GBFLZEXEOZUWRN-UHFFFAOYSA-N

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names

Cysteine, S-(carboxymethyl)-
Alanine, 3-[(carboxymethyl)thio]-, DL-
DL-Cysteine, S-(carboxymethyl)-
DL-3-(Carboxymethylthio)alanine
S-(Carboxymethyl)-(RS)-cysteine
S-(Carboxymethyl)-DL-cysteine
5-Amino-3-thiadihexanoic acid
NSC 68427
1-Carboxy-2-carboxymethylmercaptoethyl amine
2-Amino-3-[(carboxymethyl)sulfanyl]propanoic acid
2-Amino-3-carboxymethylsulfanyl-propionic acid
2-Amino-3-((carboxymethyl)thio)propanoic acid

Work with S-(Carboxymethyl)cysteine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Carbocisteine638-23-3Defined stereoisomer S-Carboxymethyl-L-cysteine186537-58-6Defined stereoisomer

Similar compounds

DL-Lanthionine3183-08-271 % similar Djenkolic acid498-59-967 % similar Fudosteine13189-98-560 % similar D-Cystine349-46-260 % similar Cystine56-89-360 % similar 2-Azaniumyl-3-((2-azaniumyl-2-carboxylatoethyl)disulfanyl)propanoate923-32-060 % similar S-2-Hydroxyethyl-L-cysteine6367-98-259 % similar D-Aspartic acid1783-96-658 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook