ChemFOnt: Showing chemical card for (2S)-2-Amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid (CFc000237085)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:09 UTC

Chemfont ID

CFc000237085

Molecule Identification

Common Name

(2S)-2-Amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid

Definition

(2S)-2-Amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review a small amount of articles have been published on (2S)-2-Amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-Amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoate	Generator
2-Amino-3-[(2-amino-3-hydroxybutanoyl)oxy]propanoate	HMDB

Chemical Formula

C₇H₁₄N₂O₅

Average Molecular Weight

206.198

Monoisotopic Molecular Weight

206.090271559

IUPAC Name

2-amino-3-[(2-amino-3-hydroxybutanoyl)oxy]propanoic acid

Traditional Name

2-amino-3-[(2-amino-3-hydroxybutanoyl)oxy]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(N)C(=O)OCC(N)C(O)=O

InChI Identifier

InChI=1S/C7H14N2O5/c1-3(10)5(9)7(13)14-2-4(8)6(11)12/h3-5,10H,2,8-9H2,1H3,(H,11,12)

InChI Key

HYSIMHWTLUDZPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Alpha-amino acid
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Dicarboxylic acid or derivatives
Amino acid
Secondary alcohol
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
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	48 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-4.5	ChemAxon
logS	-0.63	ALOGPS
pKa (Strongest Acidic)	1.96	ChemAxon
pKa (Strongest Basic)	8.61	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.87 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	45.01 m³·mol⁻¹	ChemAxon
Polarizability	19.53 Å³	ChemAxon
Number of Rings	0	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

HMDB0257561

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

76082580

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-hydroxybutanoyl]oxypropanoic acid (CFc000237085)

MOL for CFc000237085 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid)

3D MOL for CFc000237085 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid)

3D SDF for CFc000237085 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid)

3D-SDF for CFc000237085 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid)

PDB for CFc000237085 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid)

3D PDB for CFc000237085 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid)

SMILES for CFc000237085 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid)

INCHI for CFc000237085 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid)

Structure for CFc000237085 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid)

3D Structure for CFc000237085 ((2S)-2-Amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid)