Alitame hydrate

CAS	99016-42-9
Synonyms	Alitanle
IUPAC Name	(3S)-3-Amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid;pentahydrate
Molecular Weight	752.9
Canonical SMILES	CC(C(=O)NC1C(SC1(C)C)(C)C)NC(=O)C(CC(=O)O)N.CC(C(=O)NC1C(SC1(C)C)(C)C)NC(=O)C(CC(=O)O)N.O.O.O.O.O
InChI	InChI=1S/2C14H25N3O4S.5H₂O/c2*1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5;/h2*7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19);5*1H2/t2*7-,8+;/m11./s1
InChI Key	NUFKRGBSZPCGQB-FLBSXDLDSA-N
Melting Point	132-137 °C
Purity	95%+
Exact Mass	752.36597834
Isomeric SMILES	C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N.C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N.O.O.O.O.O
Monoisotopic Mass	752.36597834
Physical State	Solid
Storage Conditions	Inert atmosphere,-20 °C
Topological Polar Surface Area	299 Ų