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Molecule
Neotame
CAS: 165450-17-9 · C20H30N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 165450-17-9
- Molecular Formula
- C20H30N2O5
- Molecular Mass
- 378.47 g/mol
Identifiers
CAS Registry Number
165450-17-9
SMILES
COC(=O)[C@H](Cc1ccccc1)N=C(O)[C@H](CC(=O)O)NCCC(C)(C)C
InChI Key
HLIAVLHNDJUHFG-HOTGVXAUSA-N
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
Names and Synonyms
- Neotame Common Name
- L-Phenylalanine, N-(3,3-dimethylbutyl)-L-α-aspartyl-, 2-methyl ester Synonym
- L-Phenylalanine, N-[N-(3,3-dimethylbutyl)-L-α-aspartyl]-, 1-methyl ester Synonym
- Neotame Synonym
- Mirasee Synonym
- E 961 Synonym
- Mirasee 200 Synonym
- L,L-Neotame Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.47 g/mol | CAS Common Chemistry |
| 378.46900000000016 g/mol | RDKit | |
| 378.469 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Neotame | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(NCCC(C)(C)C)C(=O)NC(C(=O)OC)CC=1C=CC=CC1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=HLIAVLHNDJUHFG-HOTGVXAUSA-N | CAS Common Chemistry |
| Name | Neotame | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 108.22000000000001 Ų | RDKit |
| 108.22 Ų | RDKit | |
| LogP | 2.5963000000000003 | RDKit |
| 2.5963 | RDKit | |
| Molar Refractivity | 104.12930000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.55 | RDKit |
| Exact Mass | 378.21547206 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 378.47 g/mol. Edit any field — others recompute live.
