ChemFOnt: Showing chemical card for (2S)-2-Amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxybutanoyl]oxypropanoic acid (CFc000237515)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:56 UTC

Chemfont ID

CFc000237515

Molecule Identification

Common Name

(2S)-2-Amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxybutanoyl]oxypropanoic acid

Definition

(2S)-2-Amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxybutanoyl]oxypropanoic acid belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxybutanoyl]oxypropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-Amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxybutanoyl]oxypropanoate	Generator
2-Amino-3-[(2-amino-3-{[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}butanoyl)oxy]propanoate	HMDB

Chemical Formula

C₁₆H₂₃N₃O₇

Average Molecular Weight

369.374

Monoisotopic Molecular Weight

369.153600093

IUPAC Name

2-amino-3-[(2-amino-3-{[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}butanoyl)oxy]propanoic acid

Traditional Name

2-amino-3-[(2-amino-3-{[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}butanoyl)oxy]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(OC(=O)C(N)CC1=CC=C(O)C=C1)C(N)C(=O)OCC(N)C(O)=O

InChI Identifier

InChI=1S/C16H23N3O7/c1-8(13(19)16(24)25-7-12(18)14(21)22)26-15(23)11(17)6-9-2-4-10(20)5-3-9/h2-5,8,11-13,20H,6-7,17-19H2,1H3,(H,21,22)

InChI Key

ODWBYFZNYLZCFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
Alpha-amino acid ester
Amphetamine or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Amino acid
Carboxylic acid ester
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.14 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-3.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	1.67	ChemAxon
pKa (Strongest Basic)	8.57	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	188.19 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	88.61 m³·mol⁻¹	ChemAxon
Polarizability	36.3 Å³	ChemAxon
Number of Rings	1	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

HMDB0257991

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

76106838

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-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxybutanoyl]oxypropanoic acid (CFc000237515)

MOL for CFc000237515 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxybutanoyl]oxypropanoic acid)

3D MOL for CFc000237515 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxybutanoyl]oxypropanoic acid)

3D SDF for CFc000237515 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxybutanoyl]oxypropanoic acid)

3D-SDF for CFc000237515 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxybutanoyl]oxypropanoic acid)

PDB for CFc000237515 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxybutanoyl]oxypropanoic acid)

3D PDB for CFc000237515 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxybutanoyl]oxypropanoic acid)

SMILES for CFc000237515 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxybutanoyl]oxypropanoic acid)

INCHI for CFc000237515 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxybutanoyl]oxypropanoic acid)

Structure for CFc000237515 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxybutanoyl]oxypropanoic acid)

3D Structure for CFc000237515 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxybutanoyl]oxypropanoic acid)