Aspartame | SBID = 1941 | Compound |
Structure
Molecular Properties
| Interactions: | 3 | ||
| PubChem TPSA/Å2: | 119.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -2.7 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 3.0 | ||
| Number of H-Bond Acceptors: | 6.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 2.0 | ||
| 3D Volume/Å3: | 225.4 | ||
| Sum Formula: | C14H18N2O5 | ||
| M / g/mol: | 294.3 | ||
| Complexity: | 380.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: typical guest
- Name: Aspartame
- Preferred Abbreviation: Aspartame
- IUPAC Name: (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
- CAS: 22839-47-0
- CID: 134601
- InChiKey: IAOZJIPTCAWIRG-QWRGUYRKSA-N
- InChi: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
- CanoSmiles: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
- IsoSmiles: COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N
