Neotame

CAS	165450-17-9
Structure
Synonyms	L-Phenylalanine, N-(3,3-dimethylbutyl)-L-α-aspartyl-, 2-methyl ester
IUPAC Name	(3S)-3-(3,3-Dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Molecular Weight	378.46
Molecular Formula	C20H30N2O5
Canonical SMILES	CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC
InChI	InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
InChI Key	HLIAVLHNDJUHFG-HOTGVXAUSA-N
Boiling Point	565.3±50.0 °C
Melting Point	83-85 °C
Flash Point	295.7 °C
Purity	95%
Density	1.133±0.06 g/cm³
Refractive Index	1.521
pKa	pK1: 3.01, pK2: 8.02
Appearance	White to off-white powder