IUPAC name
(3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O
Compound class
Sweetening Agents; Dietary Supplements; Micronutrients; Supplements;
Therapeutic area
Used as a diet supplement and sugar substitute.
Common name
Aspartame
IUPAC name
(3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O
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
FORMULA
C14H18N2O5
Common name
Aspartame
IUPAC name
(3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid
Molecular weight
294.303
clogP
0.540
clogS
-1.631
HBond Acceptor
5
HBond Donor
4
Total Polar Surface Area
118.72
Number of Rings
1
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00101 | methyl acetate |
|
O(C(=O)C)C | 0.0151 |
| FDBF00102 | methyl propanoate |
|
C(C)C(=O)OC | 0.0096 |
| FDBF00105 | methyl formate |
|
O(C=O)C | 0.0323 |
| FDBF00141 | ethylbenzene |
|
c1(ccccc1)CC | 0.0371 |
| FDBF00142 | methyl (2S)-2-formamidopropanoate |
|
CC(NC=O)C(=O)OC | 0.0014 |
13 ,
2
