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Neotame

CAT: 1596-AR-N08129-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-N08129-02Size:25 Units
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CAS Number
165450-17-9
Synonyms
(S) -3- ((3,3-dimethylbutyl) amino) -4- (((S) -1-methoxy-1-oxo-3- (phenylpropan-2-yl) amino) -4-oxobutanoic acid
Molecular Formula
C20H30N2O5
Molecular Weight
378.47
API Name
Neotame

Chemical Information

Neotame

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.

CAS Number165450-17-9
PubChem CID9810996
IUPAC Name(3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Molecular FormulaC20H30N2O5
Molecular Weight378.5
XLogP-0.1
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count27
Formal Charge0
Complexity495
SMILES
CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](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
InChIKey
HLIAVLHNDJUHFG-HOTGVXAUSA-N
Chemical Structure
2D Structure
2D structure of Neotame
CAS: 165450-17-9
CID: 9810996
Formula: C20H30N2O5
MW: 378.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.5
XLogP3-0.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass378.21547206
Monoisotopic Mass378.21547206
Topological Polar Surface Area105 Ų
Heavy Atom Count27
Formal Charge0
Complexity495
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-W011053-01Neotame
GTR19272819-01Neotame Monohydrate
CS-T-103485Neotame-13C3
018078Neotame-d3

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