ChemFOnt: Showing chemical card for 2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid (CFc000161808)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:51:21 UTC

Chemfont ID

CFc000161808

Molecule Identification

Common Name

2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid

Definition

2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Based on a literature review very few articles have been published on 2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoate	Generator

Chemical Formula

C₂₄H₂₆N₄O₅

Average Molecular Weight

450.495

Monoisotopic Molecular Weight

450.190319953

IUPAC Name

2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid

Traditional Name

2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxyindol-1-yl]ethyl}indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(N1C=C(CC(N)C(O)=O)C2=CC=CC=C12)N1C=C(CC(N)C(O)=O)C2=C1C=C(O)C=C2

InChI Identifier

InChI=1S/C24H26N4O5/c1-13(27-11-14(8-19(25)23(30)31)17-4-2-3-5-21(17)27)28-12-15(9-20(26)24(32)33)18-7-6-16(29)10-22(18)28/h2-7,10-13,19-20,29H,8-9,25-26H2,1H3,(H,30,31)(H,32,33)

InChI Key

FAKKVEXGHJIABA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Alpha-amino acid
Alpha-amino acid or derivatives
N-alkylindole
Hydroxyindole
3-alkylindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Dicarboxylic acid or derivatives
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Azacycle
Primary aliphatic amine
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
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	0.056 g/L	ALOGPS
logP	-0.66	ALOGPS
logP	-1.9	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.03	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.73 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	121.86 m³·mol⁻¹	ChemAxon
Polarizability	47.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0181400

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-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid (CFc000161808)

MOL for CFc000161808 (2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid)

3D MOL for CFc000161808 (2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid)

3D SDF for CFc000161808 (2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid)

3D-SDF for CFc000161808 (2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid)

PDB for CFc000161808 (2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid)

3D PDB for CFc000161808 (2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid)

SMILES for CFc000161808 (2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid)

INCHI for CFc000161808 (2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid)

Structure for CFc000161808 (2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid)

3D Structure for CFc000161808 (2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-6-hydroxy-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid)