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name Structure Reference Source Properties Activities Metabolism

Aspartame

AlkaPlorer ID: AK013992

Synonym: None

IUPAC Name: (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

Structure

SMILES: COC(=O)[C@H](CC1=CC=CC=C1)/N=C(\O)[C@@H](N)CC(=O)O

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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

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InChIKey: IAOZJIPTCAWIRG-QWRGUYRKSA-N

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Reference

PubChem CID: 6992066

CAS: 22839-47-0

SuperNatural Ⅲ: SN0140514-04

NPASS: NPC197470

Source

Species Genus Family Order Class Phylum Kingdom Domain
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 294.307

TPSA？: 122.21

MolLogP？: 0.5292000000000001

Number of H-Donors: 3

Number of H-Acceptors: 5

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Bile salt export pump IC50 1000000.0 nM 10.1124/dmd.112.047068
Homo sapiens Geminin Potency 730.8 nM None
Homo sapiens Histone deacetylase 6 Inhibition -5.75 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -4.39 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase SETD7 Inhibition 10.0 % 10.1016/j.bmc.2020.115372
Homo sapiens Histone-lysine N-methyltransferase SETD7 Inhibition 17.0 % 10.1016/j.bmc.2020.115372
Homo sapiens Histone-lysine N-methyltransferase SETD7 Inhibition 32.0 % 10.1016/j.bmc.2020.115372
Homo sapiens Homo sapiens Ip 1.0 None 10.1021/jm00379a017
Homo sapiens Homo sapiens Log potency 2.26 None 10.1021/jm00042a006
Homo sapiens Homo sapiens Pm 85.0 None 10.1021/jm00379a017
Homo sapiens Homo sapiens Pw 130.0 None 10.1021/jm00379a017
Homo sapiens Homo sapiens Sensory evaluation 0.0 None 10.1021/jm00379a017
Homo sapiens Homo sapiens Sensory evaluation 100.0 None 10.1021/jm00379a017
Homo sapiens Homo sapiens Taste class nan None 10.1021/jm00156a006
Homo sapiens Lysine-specific demethylase 4A Potency 89125.1 nM None
Homo sapiens Peroxisome proliferator-activated receptor gamma Potency 44668.4 nM None
Homo sapiens Solute carrier family 22 member 11 Activity nan None 10.1016/s0167-4889(02)00187-8
Homo sapiens Solute carrier family 22 member 6 Activity nan None 10.1016/s0024-3205(01)01296-6
Homo sapiens Solute carrier family 22 member 8 Activity nan None 10.1016/s0024-3205(01)01296-6
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 85.37 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 115.02 % 10.1124/mol.112.084152
Homo sapiens T1R1/T1R3 Activity nan None None
Homo sapiens Taste receptor type 1 member 2 Activity nan None None
Homo sapiens Taste receptor type 1 member 3 Activity nan None None
Homo sapiens Taste receptor type 2 member 31 EC50 nan None None
Homo sapiens Thyroid stimulating hormone receptor Potency 1584.9 nM None
Plasmodium falciparum Plasmodium falciparum Potency 4775.5 nM None
Rattus norvegicus Solute carrier family 22 member 6 Activity nan None None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 8.523 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -8.69 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.02 % 10.6019/CHEMBL4495565
None Molecular identity unknown Potency 70794.6 nM None
None No relevant target pKa 3.19 None 10.1007/s11095-013-1232-z
None No relevant target pKa 7.87 None 10.1007/s11095-013-1232-z
None No relevant target Taste nan None 10.1021/jm00178a013
None Unchecked Ac50 1.259 uM None
None Unchecked Ac50 1.413 uM None
None Unchecked AC50 1258.9 nM None
None Unchecked AC50 1412.5 nM None
None Unchecked Log SP 2.11 None 10.1021/jm00137a018
None Unchecked Potency 562.3 nM None
None Unchecked Potency 7943.3 nM None
None Unchecked Potency 11220.2 nM None
None Unchecked Taste 150.0 None 10.1021/jm00346a013

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT011117 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O>>COC(=O)[C@@H](N)Cc1ccccc1 enzymemap_66115
AKRT011118 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O>>N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O RXN-21569
AKRT011119 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O>>N[C@@H](CC(=O)O)C(=O)O enzymemap_66115
AKRT011120 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccccc1>>COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O enzymemap_76145