Compound: Neotame
SMILES: O=C(OC)[C@@H](NC(=O)[C@@H](NCCC(C)(C)C)CC(=O)O)Cc1ccccc1
InChIKey: HLIAVLHNDJUHFG-HOTGVXAUSA-N
Synonyms: Neotame, 165450-17-9, N-(N-(3,3-dimethylbutyl)-L-alpha-aspartyl)-L-phenylalanine 1-methyl ester, VJ597D52EX, INS-961, INS NO.961, CHEBI:83503, DTXSID50167950, NC-00723, E 961, E-961, RefChem:165409, DTXCID2090441, 3-((3,3-dimethylbutyl)amino)-3-((1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl)propanoic acid, (S)-3-((3,3-Dimethylbutyl)amino)-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoic acid, MFCD09039056, L-Phenylalanine, N-(3,3-dimethylbutyl)-L-alpha-aspartyl-, 2-methyl ester, methyl N-(3,3-dimethylbutyl)-L-alpha-aspartyl-L-phenylalaninate, Neutame., (3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid, Neotame [NF], UNII-VJ597D52EX, NC 00723, HSDB 7965, Neotame (Standard), Neotame (Excipient), E961, NEOTAME [FHFI], NEOTAME [FCC], NEOTAME [II], NEOTAME [MI], NEOTAME [MART.], NEOTAME [USP-RS], MIRASEE 200, SCHEMBL4311, Neotame, analytical standard, (3S)-3-[(3,3-dimethylbutyl)amino]-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid, CHEMBL3718532, N-[N-(3,3-Dimethylbutyl)-L-a-aspartyl]-L-phenylalanine 1-methyl ester, MSK5106, Neotame 1000 microg/mL in Water, HY-W011053A, HY-W011053R, s4442, AKOS016842430, CS-W011769, FN33351, GS-3213, HY-W011053, SY067109, N1112, F404989, Q415698, L-Phenylalanine, N-(3,3-dimethylbutyl)-L-|A-aspartyl-, 2-methyl ester, N-[N-(3,3-dimethylbutyl)-L-alpha-aspartyl]-L-phenylalanine methyl ester, L-PHENYLALANINE, N-(N-(3,3-DIMETHYLBUTYL)-L-.ALPHA.-ASPARTYL)-1-METHYL ESTER, N-(N-(3,3-DIMETHYLBUTYL)-L-.ALPHA.-ASPARTYL)-L-PHENYLALANINE 1-METHYL ESTER, (3S)-4-[[(1S)-1-benzyl-2-methoxy-2-oxo-ethyl]amino]-3-(3,3-dimethylbutylamino)-4-oxo-butanoic acid, (S)-3-((3,3-Dimethylbutyl)amino)-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoicacid
Theoretical properties:
molecular_formula: C20H30N2O5
molecular_weight: 378.5 g/mol
exact_mass: 378.21547206 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 12
heavy_atom_count: 27
topological_polar_surface_area: 105 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 81 °C to 84 °C
solubility: 4,75 % (w/w) at 60 °C in water, soluble in ethanol and ethyl acetate
Descriptions:
{"pubchem": "Neotame is a dipeptide composed of N-(3,3-dimethylbutyl)-L-aspartic acid and methyl L-phenylalanate units joined by a peptide linkage. It has a role as a xenobiotic, a sweetening agent and an environmental contaminant.", "chebi": "A dipeptide composed of <em>N</em>-(3,3-dimethylbutyl)-<small>L</small>-aspartic acid and methyl <small>L</small>-phenylalanate units joined by a peptide linkage.", "chembl": "Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.", "wikipedia": "Neotame, also known by the brand name Newtame, is a non-caloric artificial sweetener and aspartame analog. By mass, it is 7,000 to 13,000 times sweeter than sucrose. It has no notable off-flavors when compared to sucrose. It enhances original food flavors. It can be used alone, but is often mixed with other sweeteners to increase their individual sweetness (i.e. synergistic effect) and decrease their off-flavors (e.g. saccharin). It is chemically somewhat more stable than aspartame. Its use can be cost effective in comparison to other sweeteners as smaller amounts of neotame are needed.\nIt is suitable for use in carbonated soft drinks, yogurts, cakes, drink powders, and bubble gums among other foods. It can be used as a table top sweetener for hot drinks like coffee. It covers bitter tastes (e.g. caffeine).\nIn 2002, FDA approved it as a non-nutritive sweetener and flavor enhancer within the United States in foods generally, except meat and poultry. In 2010, it was approved for use in foods within the European Union with the E number E961. It has also been approved as an additive in many other countries outside US and EU.\nIts metabolism is fast and is not retained in the body. Methanol forms in its metabolism. Only trace amounts of neotame are added to foods, so the amount of methanol is insignificant for health. It is safe for type 2 diabetics and those with phenylketonuria.\nFrench scientists Claude Nofre and Jean-Marie Tinti invented neotame. In 1992, they filed a United States patent, which was granted in 1996."}