L-γ-Glutamyl-S-methyl-L-cysteinyl-β-alanine - CAS 102148-91-4

Name: L-γ-Glutamyl-S-methyl-L-cysteinyl-β-alanine
Brand: BOC Sciences
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Catalog:	BB064497
Product Name:	L-γ-Glutamyl-S-methyl-L-cysteinyl-β-alanine
CAS:	102148-91-4
Synonyms:	N-(N-L-γ-Glutamyl-S-methyl-L-cysteinyl)-β-alanine

Technical Data

IUPAC Name:	(2S)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Description:	L-γ-Glutamyl-S-methyl-L-cysteinyl-β-alanine can be used for diagnosing inflammatory bowel disease. It can also be used as kokumi flavor to consumables and flavor compounds.
Molecular Weight:	335.38
Molecular Formula:	C12H21N3O6S
Canonical SMILES:	CSCC(C(=O)NCCC(=O)O)NC(=O)CCC(C(=O)O)N
InChI:	InChI=1S/C12H21N3O6S/c1-22-6-8(11(19)14-5-4-10(17)18)15-9(16)3-2-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t7-,8-/m0/s1
InChI Key:	MSEXKIKRSMQHDG-YUMQZZPRSA-N
References:	O'Toole, P., et.al., PCT Int. Appl., 188, (2020); Hofmann, T.F., et.al., PCT Int. Appl., 15, (2007).

Complexity:	418
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	335.11510657
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	5
Isotope Atom Count:	0
Monoisotopic Mass:	335.11510657
Rotatable Bond Count:	11
Topological Polar Surface Area:	184Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-4.2