ChemFOnt: Showing chemical card for 2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid (CFc000139714)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:27 UTC

Chemfont ID

CFc000139714

Molecule Identification

Common Name

2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid

Definition

2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5. Based on a literature review a significant number of articles have been published on 2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoate	Generator

Chemical Formula

C₁₁H₁₂N₂O₄

Average Molecular Weight

236.227

Monoisotopic Molecular Weight

236.079706874

IUPAC Name

2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid

Traditional Name

2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CNC2=CC(O)=C(O)C=C12)C(O)=O

InChI Identifier

InChI=1S/C11H12N2O4/c12-7(11(16)17)1-5-4-13-8-3-10(15)9(14)2-6(5)8/h2-4,7,13-15H,1,12H2,(H,16,17)

InChI Key

AQZTULVOGWLDTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Serotonins

Alternative Parents

Substituents

Serotonin
Indolyl carboxylic acid derivative
Alpha-amino acid
Alpha-amino acid or derivatives
Hydroxyindole
3-alkylindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Primary aliphatic amine
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.79 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-1.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	8.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.57 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.16 m³·mol⁻¹	ChemAxon
Polarizability	23.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0159306

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15973392

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15553284

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid (CFc000139714)

MOL for CFc000139714 (2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid)

3D MOL for CFc000139714 (2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid)

3D SDF for CFc000139714 (2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid)

3D-SDF for CFc000139714 (2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid)

PDB for CFc000139714 (2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid)

3D PDB for CFc000139714 (2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid)

SMILES for CFc000139714 (2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid)

INCHI for CFc000139714 (2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid)

Structure for CFc000139714 (2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid)

3D Structure for CFc000139714 (2-amino-3-(5,6-dihydroxy-1H-indol-3-yl)propanoic acid)