ChemFOnt: Showing chemical card for (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid (CFc000237582)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:03 UTC

Chemfont ID

CFc000237582

Molecule Identification

Common Name

(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid

Definition

(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoate	Generator
2-Amino-3-(4-{[2-amino-3-(1H-indol-3-yl)propanoyl]oxy}phenyl)propanoate	HMDB

Chemical Formula

C₂₀H₂₁N₃O₄

Average Molecular Weight

367.405

Monoisotopic Molecular Weight

367.153206168

IUPAC Name

2-amino-3-(4-{[2-amino-3-(1H-indol-3-yl)propanoyl]oxy}phenyl)propanoic acid

Traditional Name

2-amino-3-(4-{[2-amino-3-(1H-indol-3-yl)propanoyl]oxy}phenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CNC2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(O)=O)C=C1

InChI Identifier

InChI=1S/C20H21N3O4/c21-16(19(24)25)9-12-5-7-14(8-6-12)27-20(26)17(22)10-13-11-23-18-4-2-1-3-15(13)18/h1-8,11,16-17,23H,9-10,21-22H2,(H,24,25)

InChI Key

BTYZMVFUYKCWBY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Alpha-amino acid ester
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
Phenol ester
3-alkylindole
Indole
Indole or derivatives
Phenoxy compound
Fatty acid ester
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Carboxylic acid ester
Amino acid
Organoheterocyclic compound
Azacycle
Carboxylic acid
Amine
Hydrocarbon derivative
Organic oxygen compound
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Primary amine
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	-0.22	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.6	ChemAxon
pKa (Strongest Basic)	9.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	131.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	99.81 m³·mol⁻¹	ChemAxon
Polarizability	39.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0258058

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

76061248

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid (CFc000237582)

MOL for CFc000237582 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

3D MOL for CFc000237582 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

3D SDF for CFc000237582 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

3D-SDF for CFc000237582 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

PDB for CFc000237582 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

3D PDB for CFc000237582 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

SMILES for CFc000237582 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

INCHI for CFc000237582 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

Structure for CFc000237582 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

3D Structure for CFc000237582 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)