Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0W5DF)
DIG Name
Neotame
Synonyms    Click to Show/Hide the Synonyms of This DIG
Neotame; 165450-17-9; (S)-3-((3,3-Dimethylbutyl)amino)-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoic acid; UNII-VJ597D52EX; N-(N-(3,3-dimethylbutyl)-L-alpha-aspartyl)-L-phenylalanine 1-methyl ester; VJ597D52EX; L-Phenylalanine, N-(3,3-dimethylbutyl)-L-alpha-aspartyl-, 2-methyl ester; (3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid; (S)-3-((3,3-Dimethylbutyl)amino)-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoic ac; Neotame [NF]; (3S)-3-[(3,3-dimethylbutyl)amino]-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid; NC 00723; MFCD09039056; HSDB 7965; SCHEMBL4311; Neotame, analytical standard; NEOTAME (200 MG); CHEMBL3718532; CHEBI:83503; DTXSID50167950; EBD19024; methyl N-(3,3-dimethylbutyl)-L-alpha-aspartyl-L-phenylalaninate; ANW-47626; ZINC33965935; AKOS016842430; AM84564; BCP9000982; CS-W011769; GS-3213; HY-W011053; BCP0726000005; AB0012046; S-6549; 450N179; A810640; Q415698; J-010204; N-[N-(3,3-dimethylbutyl)-L-alpha-aspartyl]-L-phenylalanine methyl ester; (3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid
DIG Function
Flavoring agent
PubChem CID
9810996
Formula
C20H30N2O5
Canonical SMILES
CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
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
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
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3D MOL 2D MOL
Physicochemical Properties Molecular Weight 378.5 Topological Polar Surface Area 105
XlogP -0.1 Complexity 495
Heavy Atom Count 27 Rotatable Bond Count 12
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 6
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Hydrolase (HDase)
            DBT Name: Matrix metalloproteinase-2 (MMP2) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 10.96 nM (estimated based on the structural similarity with CHEMBL152805 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.918032787
                    Tested Species Homo sapiens (Human)
                    UniProt ID MMP2_HUMAN
References
1 Matrix metalloproteinases (MMPs): chemical-biological functions and (Q)SARs. Bioorg Med Chem. 2007 Mar 15; 15(6):2223-68.

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