| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 21 | Yes |
Popular Name: Aspartame Aspartame
Find On: PubMed — Wikipedia — Google
CAS Numbers: 106372-55-8 , 22839-47-0 , 25548-16-7 , 7421-84-3 , 78281-02-4
(S)-3-Amino-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoic acid
1-Methyl N-L-alpha-aspartyl-L-phenylalanate
1-Methyl N-L-alpha-aspartyl-L-phenylalanine
106372-55-8; Aspartame acesulfame (NF); D08862
22839-47-0; Aspartame (NF/INN); D02381
3-amino-4-[(1-benzyl-2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester
3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester, stereoisomer
3-Amino-N-(alpha-methoxycarbonylphenethyl) succinamic acid
aspartam; aspartame; aspartamo; aspartamum
Aspartame;L-Aspartyl-L-phenylalanine methyl ester
Aspartame;L-Aspartyl-L-phenylalanine methyl ester; Equal; Nutrasweet
Aspartylphenylalanine methyl ester
L-Aspartyl-L-phenylalanine methyl ester
L-Aspartyl-L-phenylalanine methyl ester, 98%
methyl alpha-aspartylphenylalaninate
Methyl L-alpha-aspartyl-L-phenylalanate
Methyl L-aspartyl-L-phenylalanine
Methyl N-L-alpha-aspartyl-L-phenylalaninate
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -0.55 | 4.37 | -37.85 | 4 | 7 | 0 | 123 | 294.307 | 8 | ↓ |
| Hi High (pH 8-9.5) | -0.55 | 4.05 | -50.28 | 3 | 7 | -1 | 122 | 293.299 | 8 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 248 - 250 | Acros Organics |
| ALOGPS_SOLUBILITY | 6.52e-01 g/l | DrugBank-nutriceuticals |
| Purity | 95% | Fluorochem |
| Purity | 98% | Fluorochem |
| Purity | >98% | APIChem |
| Patent Database Links | EP1042963; EP1042964; EP1227104; EP1366760; EP1516624; EP1533300; EP1618797; EP1666030; EP1721620; EP1747775; EP1747781; EP1787640; EP1818057; EP1837019; EP1839665; EP1867363; EP1894557; EP1905444; EP1913936; EP1930003; EP1935424; EP1941910; EP1952801; EP | ChEBI |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory irritation | Acros Organics |
| Target | Others | Selleck Chemicals |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| Reactome Database Links | REACT_21366 | ChEBI |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Therapy | sweetener | SMDC Pharmakon |
| Hazard | XI: Irritant | Acros Organics |
| Description | Species |
|---|---|
| Class C/3 (Metabotropic glutamate/pheromone receptors) |
