ChemFOnt: Showing chemical card for 2-Amino-5-[[1-[carboxymethyl(2-hydroxypropanoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CFc000237335)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:36 UTC

Chemfont ID

CFc000237335

Molecule Identification

Common Name

2-Amino-5-[[1-[carboxymethyl(2-hydroxypropanoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

Definition

SCHEMBL2454246 belongs to the class of organic compounds known as gamma-glutamyl peptides. These are oligo- and polypeptides consisting of any C-terminal alpha peptide having a gamma-glutamyl residue attached at the N alpha-position. Based on a literature review very few articles have been published on SCHEMBL2454246.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-5-[[1-[carboxymethyl(2-hydroxypropanoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate	Generator
2-Amino-5-[[1-[carboxymethyl(2-hydroxypropanoyl)amino]-1-oxo-3-sulphanylpropan-2-yl]amino]-5-oxopentanoate	Generator
2-Amino-5-[[1-[carboxymethyl(2-hydroxypropanoyl)amino]-1-oxo-3-sulphanylpropan-2-yl]amino]-5-oxopentanoic acid	Generator
2-Amino-4-({1-[N-(carboxymethyl)-2-hydroxypropanamido]-1-oxo-3-sulfanylpropan-2-yl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[N-(carboxymethyl)-2-hydroxypropanamido]-1-oxo-3-sulphanylpropan-2-yl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[N-(carboxymethyl)-2-hydroxypropanamido]-1-oxo-3-sulphanylpropan-2-yl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₁₃H₂₁N₃O₈S

Average Molecular Weight

379.38

Monoisotopic Molecular Weight

379.104935822

IUPAC Name

2-amino-4-({1-[N-(carboxymethyl)-2-hydroxypropanamido]-1-oxo-3-sulfanylpropan-2-yl}carbamoyl)butanoic acid

Traditional Name

2-amino-4-({1-[N-(carboxymethyl)-2-hydroxypropanamido]-1-oxo-3-sulfanylpropan-2-yl}carbamoyl)butanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H21N3O8S/c1-6(17)11(21)16(4-10(19)20)12(22)8(5-25)15-9(18)3-2-7(14)13(23)24/h6-8,17,25H,2-5,14H2,1H3,(H,15,18)(H,19,20)(H,23,24)

InChI Key

CAQPTAZCDUFISB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma-glutamyl peptides. These are oligo- and polypeptides consisting of any C-terminal alpha peptide having a gamma-glutamyl residue attached at the N alpha-position.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma-glutamyl peptides

Alternative Parents

Substituents

Gamma-glutamyl alpha peptide
Peptoid/peptide hybrid
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Cysteine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Alpha-amino acid
Fatty acyl
Fatty acid
Carboxylic acid imide, n-substituted
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Dicarboximide
Carboxylic acid imide
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
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
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	1.22 g/L	ALOGPS
logP	-2	ALOGPS
logP	-5.2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	9.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	187.33 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	84.88 m³·mol⁻¹	ChemAxon
Polarizability	34.82 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257982

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

53711283

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Amino-5-[[1-[carboxymethyl(2-hydroxypropanoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CFc000237335)

MOL for CFc000237335 (2-Amino-5-[[1-[carboxymethyl(2-hydroxypropanoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

3D MOL for CFc000237335 (2-Amino-5-[[1-[carboxymethyl(2-hydroxypropanoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

3D SDF for CFc000237335 (2-Amino-5-[[1-[carboxymethyl(2-hydroxypropanoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

3D-SDF for CFc000237335 (2-Amino-5-[[1-[carboxymethyl(2-hydroxypropanoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

PDB for CFc000237335 (2-Amino-5-[[1-[carboxymethyl(2-hydroxypropanoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

3D PDB for CFc000237335 (2-Amino-5-[[1-[carboxymethyl(2-hydroxypropanoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

SMILES for CFc000237335 (2-Amino-5-[[1-[carboxymethyl(2-hydroxypropanoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

INCHI for CFc000237335 (2-Amino-5-[[1-[carboxymethyl(2-hydroxypropanoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

Structure for CFc000237335 (2-Amino-5-[[1-[carboxymethyl(2-hydroxypropanoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

3D Structure for CFc000237335 (2-Amino-5-[[1-[carboxymethyl(2-hydroxypropanoyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)