ChemFOnt: Showing chemical card for 6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000164366)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:58 UTC

Chemfont ID

CFc000164366

Molecule Identification

Common Name

6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as glycosyl-amino acids. Glycosyl-amino acids are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid. Based on a literature review very few articles have been published on 6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₁₅H₂₄N₂O₁₂S

Average Molecular Weight

456.42

Monoisotopic Molecular Weight

456.104995395

IUPAC Name

6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC(CSCC(OC1OC(C(O)C(O)C1O)C(O)=O)C(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C15H24N2O12S/c1-4(18)17-5(12(22)23)2-30-3-6(7(16)13(24)25)28-15-10(21)8(19)9(20)11(29-15)14(26)27/h5-11,15,19-21H,2-3,16H2,1H3,(H,17,18)(H,22,23)(H,24,25)(H,26,27)

InChI Key

OMXFWJSTKGFRRT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyl-amino acids. Glycosyl-amino acids are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glycosyl-amino acids

Alternative Parents

Substituents

Glycosyl-amino-acid
Saccharolipid
1-o-glucuronide
O-glucuronide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Glucuronic acid or derivatives
Hexose monosaccharide
Cysteine or derivatives
O-glycosyl compound
Glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Hydroxy fatty acid
Thia fatty acid
Oxane
Fatty acyl
Monosaccharide
Pyran
Hydroxy acid
Secondary alcohol
Amino acid
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Polyol
Organic oxygen compound
Hydrocarbon derivative
Amine
Organopnictogen compound
Carbonyl group
Primary aliphatic amine
Alcohol
Organic nitrogen compound
Primary amine
Organic oxide
Organosulfur compound
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.6 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-5.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.44	ChemAxon
pKa (Strongest Basic)	8.86	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	249.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	95.07 m³·mol⁻¹	ChemAxon
Polarizability	41.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0184078

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000164366)

MOL for CFc000164366 (6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000164366 (6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000164366 (6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000164366 (6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000164366 (6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000164366 (6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000164366 (6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000164366 (6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000164366 (6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000164366 (6-{[1-amino-1-carboxy-3-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)