Chemistry:Benzylmercapturic acid

Benzylmercapturic acid

Names
IUPAC name (2R)-2-Acetamido-3-(phenylmethylsulfanyl)propanoic acid
Other names S-Benzyl-N-acetyl-L-cysteine S-Benzylmercapturic acid
Identifiers
CAS Number	19542-77-9 Y
3D model (JSmol)	Interactive image
Abbreviations	SBNAC
ChemSpider	96963 N
PubChem CID	107816
UNII	X3H719RFPT Y
InChI InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1 Y Key: BJUXDERNWYKSIQ-NSHDSACASA-N Y InChI=1/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1 Key: BJUXDERNWYKSIQ-NSHDSACABF
SMILES CC(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)O
Properties
Chemical formula	C12H15NO3S
Molar mass	253.32 g/mol
Melting point	163 °C (325 °F; 436 K)
Boiling point	462 °C (864 °F; 735 K)
Solubility in water	very soluble
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
N verify (what is YN ?)
Infobox references

Tracking categories (test):

• SizeSet

Benzylmercapturic acid is a minor metabolite of toluene in humans. It is used in the diagnosis of toluene exposure. As its name indicates, is a benzyl derivative of mercapturic acid (acetylcysteine).