CAS 165450-17-9|neotame|<i>N</i>-(<i>N</i>-(3,3-Dimethylbutyl)-L-α-aspartyl)-L-phenylalanine 1-methyl ester|E961|(3S)-3-[(3,3-dimethylbutyl)amino]-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carba...

General Information

Structure

Molecular Formula

C₂₀H₃₀N₂O₅

Molecular Mass

378.4626

Exact Mass

378.21547207

Charge

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

InChIKey

HLIAVLHNDJUHFG-HOTGVXAUSA-N

Canonic Smiles

COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C

Isomeric Smiles

CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC

Calculated Properties

JChem

LogD (pH = 7.4)

-0.09

LogD (pH = 5.5)

-0.09

Log P

-0.08

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

3.60

Polar Surface Area

104.73

Polarizability

40.50

Molar Refractivity

100.89

LOG S

-3.60

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

neotame

Synonyms

N-(N-(3,3-Dimethylbutyl)-L-α-aspartyl)-L-phenylalanine 1-methyl esterE961NeotameN-(3,3-Dimethylbutyl)-L-α-aspartyl-L-phenylalanine 2-Methyl EsterneotameN-[N-(3,3-dimethylbutyl)-L-alpha-aspartyl]-L-phenylalanine methyl ester

IUPAC name

(3S)-3-[(3,3-dimethylbutyl)amino]-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid

Names and Identifiers

Registration numbers

Wikipedia Title

Neotame

Unique Ingredient Identifier

VJ597D52EX

PubChem CID

9810996

CAS Number

165450-17-9