N-Acetyl-S-(2-carboxyethyl)-L-cysteine Bis(dicyclohexylamine) Salt - CAS 201666-27-5

Catalog:	BB075516
Product Name:	N-Acetyl-S-(2-carboxyethyl)-L-cysteine Bis(dicyclohexylamine) Salt
CAS:	201666-27-5
Synonyms:	N-Acetyl-3-(2-carboxyethylthio)alanine Bis(dicyclohexylamine) Salt; 3-(N-Acetyl-L-cystein-S-yl)propanoic Acid Bisdicyclohexylamine) Salt; N-Acetyl-S-(2-carboxyethyl)cysteine Bis(dicyclohexylamine) Salt

Technical Data

IUPAC Name:	(2R)-2-acetamido-3-(2-carboxyethylsulfanyl)propanoic acidN-cyclohexylcyclohexanamine
Description:	A metabolite of S-propylcysteine.
Molecular Weight:	597.9
Molecular Formula:	C32H59N3O5S
Canonical SMILES:	CC(=O)NC(CSCCC(=O)O)C(=O)O.C1CCC(CC1)NC2CCCCC2.C1CCC(CC1)NC2CCCCC2
InChI:	InChI=1S/2C12H23N.C8H13NO5S/c21-3-7-11(8-4-1)13-12-9-5-2-6-10-121-5(10)9-6(8(13)14)4-15-3-2-7(11)12/h211-13H,1-10H26H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t6-/m..0/s1
InChI Key:	AOBVWIWUTOTQQN-ROQLHKJUSA-N
Melting Point:	>175°C (dec.)
Solubility:	Methanol (Slightly), Water (Slightly)
Appearance:	White Solid
Storage:	4°C
References:	Jones, A.R., et al.:.

Complexity:	372
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	3
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	597.41754316
Formal Charge:	0
Heavy Atom Count:	41
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	5
Isotope Atom Count:	0
Monoisotopic Mass:	597.41754316
Rotatable Bond Count:	11
Topological Polar Surface Area:	153Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0