ChemFOnt: Showing chemical card for (2S)-2-Amino-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoic acid (CFc000237431)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:47 UTC

Chemfont ID

CFc000237431

Molecule Identification

Common Name

(2S)-2-Amino-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoic acid

Definition

(2S)-2-Amino-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoic acid belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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 a small amount of articles have been published on (2S)-2-Amino-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-Amino-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoate	Generator
(2S)-2-Amino-5-[(2R)-2-amino-3-sulphanylpropanoyl]oxy-5-oxopentanoate	Generator
(2S)-2-Amino-5-[(2R)-2-amino-3-sulphanylpropanoyl]oxy-5-oxopentanoic acid	Generator
2-Amino-5-[(2-amino-3-sulfanylpropanoyl)oxy]-5-oxopentanoate	HMDB
2-Amino-5-[(2-amino-3-sulphanylpropanoyl)oxy]-5-oxopentanoate	HMDB
2-Amino-5-[(2-amino-3-sulphanylpropanoyl)oxy]-5-oxopentanoic acid	HMDB

Chemical Formula

C₈H₁₄N₂O₅S

Average Molecular Weight

250.27

Monoisotopic Molecular Weight

250.062342733

IUPAC Name

2-amino-5-[(2-amino-3-sulfanylpropanoyl)oxy]-5-oxopentanoic acid

Traditional Name

2-amino-5-[(2-amino-3-sulfanylpropanoyl)oxy]-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(=O)OC(=O)C(N)CS)C(O)=O

InChI Identifier

InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)15-8(14)5(10)3-16/h4-5,16H,1-3,9-10H2,(H,12,13)

InChI Key

IMWRWHDOCPANDP-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Cysteine or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Carboxylic acid anhydride
Amino acid
Carboxylic acid
Alkylthiol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	4.12 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.71 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	56.31 m³·mol⁻¹	ChemAxon
Polarizability	24.18 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

HMDB0257907

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

76442810

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-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoic acid (CFc000237431)

MOL for CFc000237431 ((2S)-2-Amino-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoic acid)

3D MOL for CFc000237431 ((2S)-2-Amino-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoic acid)

3D SDF for CFc000237431 ((2S)-2-Amino-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoic acid)

3D-SDF for CFc000237431 ((2S)-2-Amino-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoic acid)

PDB for CFc000237431 ((2S)-2-Amino-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoic acid)

3D PDB for CFc000237431 ((2S)-2-Amino-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoic acid)

SMILES for CFc000237431 ((2S)-2-Amino-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoic acid)

INCHI for CFc000237431 ((2S)-2-Amino-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoic acid)

Structure for CFc000237431 ((2S)-2-Amino-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoic acid)

3D Structure for CFc000237431 ((2S)-2-Amino-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoic acid)