S-Carboxymethyl-L-cysteine

C₅H₉NO₄SCAS 186537-58-6179.19 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
logP: -0.78Crippen estimate
Polar surface area: 100.6 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 5
Stereocentres: Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

186537-58-6

SMILES

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

InChIKey

GBFLZEXEOZUWRN-VKHMYHEASA-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)/t3-/m0/s1

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Names and synonyms

1 names

Carbocysteine

Work with S-Carboxymethyl-L-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.

S-(Carboxymethyl)cysteine2387-59-9Stereo not defined Carbocisteine638-23-3

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 Cystine923-32-060 % 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

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