ChemFOnt: Showing chemical card for (2S,3R)-2-Amino-3-[(2S)-2-amino-3-hydroxypropanoyl]oxybutanoic acid (CFc000237145)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:16 UTC

Chemfont ID

CFc000237145

Molecule Identification

Common Name

(2S,3R)-2-Amino-3-[(2S)-2-amino-3-hydroxypropanoyl]oxybutanoic acid

Definition

(2S,3R)-2-Amino-3-[(2S)-2-amino-3-hydroxypropanoyl]oxybutanoic 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 very few articles have been published on (2S,3R)-2-Amino-3-[(2S)-2-amino-3-hydroxypropanoyl]oxybutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,3R)-2-Amino-3-[(2S)-2-amino-3-hydroxypropanoyl]oxybutanoate	Generator
2-Amino-3-[(2-amino-3-hydroxypropanoyl)oxy]butanoate	HMDB

Chemical Formula

C₇H₁₄N₂O₅

Average Molecular Weight

206.198

Monoisotopic Molecular Weight

206.090271559

IUPAC Name

2-amino-3-[(2-amino-3-hydroxypropanoyl)oxy]butanoic acid

Traditional Name

2-amino-3-[(2-amino-3-hydroxypropanoyl)oxy]butanoic acid

CAS Registry Number

Not Available

SMILES

CC(OC(=O)C(N)CO)C(N)C(O)=O

InChI Identifier

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

InChI Key

OTAJDSDBSOANJV-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
Serine or derivatives
Alpha-amino acid
Beta-hydroxy acid
Fatty acid
Hydroxy acid
Dicarboxylic acid or derivatives
Amino acid
Carboxylic acid ester
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
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	50.5 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-4.5	ChemAxon
logS	-0.61	ALOGPS
pKa (Strongest Acidic)	1.96	ChemAxon
pKa (Strongest Basic)	8.68	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	19.62 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

HMDB0257621

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

75002640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76108882

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S,3R)-2-Amino-3-[(2S)-2-amino-3-hydroxypropanoyl]oxybutanoic acid (CFc000237145)

MOL for CFc000237145 ((2S,3R)-2-Amino-3-[(2S)-2-amino-3-hydroxypropanoyl]oxybutanoic acid)

3D MOL for CFc000237145 ((2S,3R)-2-Amino-3-[(2S)-2-amino-3-hydroxypropanoyl]oxybutanoic acid)

3D SDF for CFc000237145 ((2S,3R)-2-Amino-3-[(2S)-2-amino-3-hydroxypropanoyl]oxybutanoic acid)

3D-SDF for CFc000237145 ((2S,3R)-2-Amino-3-[(2S)-2-amino-3-hydroxypropanoyl]oxybutanoic acid)

PDB for CFc000237145 ((2S,3R)-2-Amino-3-[(2S)-2-amino-3-hydroxypropanoyl]oxybutanoic acid)

3D PDB for CFc000237145 ((2S,3R)-2-Amino-3-[(2S)-2-amino-3-hydroxypropanoyl]oxybutanoic acid)

SMILES for CFc000237145 ((2S,3R)-2-Amino-3-[(2S)-2-amino-3-hydroxypropanoyl]oxybutanoic acid)

INCHI for CFc000237145 ((2S,3R)-2-Amino-3-[(2S)-2-amino-3-hydroxypropanoyl]oxybutanoic acid)

Structure for CFc000237145 ((2S,3R)-2-Amino-3-[(2S)-2-amino-3-hydroxypropanoyl]oxybutanoic acid)

3D Structure for CFc000237145 ((2S,3R)-2-Amino-3-[(2S)-2-amino-3-hydroxypropanoyl]oxybutanoic acid)