N-(3,3-Dimethylbutyl)-L-alpha-aspartyl-L-phenylalanine

Base Information

• Chemical Name: N-(3,3-Dimethylbutyl)-L-alpha-aspartyl-L-phenylalanine
• CAS No.: 190910-14-6
• Molecular Formula: C19H28N2O5
• Molecular Weight: 364.4
• UNII: K3TTN372MU
• DSSTox Substance ID: DTXSID101022046
• Nikkaji Number: J2.535.159B
• Wikidata: Q27281917
• Mol file: 190910-14-6.mol

Synonyms:190910-14-6;N-(3,3-Dimethylbutyl)-L-alpha-aspartyl-L-phenylalanine;UNII-K3TTN372MU;K3TTN372MU;NC-00751;L-Phenylalanine, N-(3,3-dimethylbutyl)-L-alpha-aspartyl-;(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-(3,3-dimethylbutylamino)-4-oxobutanoic acid;SCHEMBL759233;DTXSID101022046;N-(3,3-Dimethylbutyl)-L-Asp-L-Phe-OH;J-012333;N-(3,3-Dimethylbutyl)-L-a-aspartyl-L-phenylalanine;N-(3,3-Dimethylbutyl)-L-|A-aspartyl-L-phenylalanine;Q27281917;N-(3,3-Dimethylbutyl)-L- alpha -aspartyl-L-phenylalanine;L-PHENYLALANINE, N-(3,3-DIMETHYLBUTYL)-L-.ALPHA.-ASPARTYL-;N-(3,3-DIMETHYLBUTYL)-L-.ALPHA.-ASPARTYL-L-PHENYLALANINE;(3S)-3-{[(1S)-1-Carboxy-2-phenylethyl]carbamoyl}-3-[(3,3-dimethylbutyl)amino]propanoic acid

Chemical Property of N-(3,3-Dimethylbutyl)-L-alpha-aspartyl-L-phenylalanine

Chemical Property:

• PKA: 3.34±0.10(Predicted)
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 364.19982200
• Heavy Atom Count: 26
• Complexity: 481

Purity/Quality:

95% min ^*data from raw suppliers

N-(3,3-Dimethylbutyl)-L-α-apartyl-L-phenylalanine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O
• Isomeric SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
• Uses: N-(3,3-Dimethylbutyl)-L-α-aspartyl-L-phenylalanine is the hydrolysis product of Neotame (N390060). N-(3,3-Dimethylbutyl)-L-α-apartyl-L-phenylalanine is a metabolite of Neotame (N390060) which is a sweetener.