ChemFOnt: Showing chemical card for 2-amino-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoic acid (CFc000163740)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:51 UTC

Chemfont ID

CFc000163740

Molecule Identification

Common Name

2-amino-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoic acid

Definition

2-amino-3-hydroxy-3-(5-methoxy-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 very few articles have been published on 2-amino-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoate	Generator

Chemical Formula

C₁₂H₁₄N₂O₄

Average Molecular Weight

250.254

Monoisotopic Molecular Weight

250.095356939

IUPAC Name

2-amino-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoic acid

Traditional Name

2-amino-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(NC=C2C(O)C(N)C(O)=O)C=C1

InChI Identifier

InChI=1S/C12H14N2O4/c1-18-6-2-3-9-7(4-6)8(5-14-9)11(15)10(13)12(16)17/h2-5,10-11,14-15H,13H2,1H3,(H,16,17)

InChI Key

SAKVLRSUHYDDIH-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
3-alkylindole
Indole
Anisole
Alkyl aryl ether
Aralkylamine
Beta-hydroxy acid
Hydroxy acid
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Amino acid
Amino acid or derivatives
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Azacycle
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	6.86 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.03	ChemAxon
pKa (Strongest Basic)	8.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.57 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	63.87 m³·mol⁻¹	ChemAxon
Polarizability	24.58 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

HMDB0183397

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoic acid (CFc000163740)

MOL for CFc000163740 (2-amino-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoic acid)

3D MOL for CFc000163740 (2-amino-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoic acid)

3D SDF for CFc000163740 (2-amino-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoic acid)

3D-SDF for CFc000163740 (2-amino-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoic acid)

PDB for CFc000163740 (2-amino-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoic acid)

3D PDB for CFc000163740 (2-amino-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoic acid)

SMILES for CFc000163740 (2-amino-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoic acid)

INCHI for CFc000163740 (2-amino-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoic acid)

Structure for CFc000163740 (2-amino-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoic acid)

3D Structure for CFc000163740 (2-amino-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)propanoic acid)