ChemFOnt: Showing chemical card for (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid (CFc000227590)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:46 UTC

Chemfont ID

CFc000227590

Molecule Identification

Common Name

(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid

Definition

(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic 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 very few articles have been published on (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate	Generator

Chemical Formula

C₁₈H₂₁N₅O₆S₂

Average Molecular Weight

467.52

Monoisotopic Molecular Weight

467.093325764

IUPAC Name

2-{[5-(2-{2-amino-4-oxo-3H,4H,6H,7H,8H-pyrimido[5,4-b][1,4]thiazin-6-yl}ethyl)thiophen-2-yl]formamido}pentanedioic acid

Traditional Name

2-{[5-(2-{2-amino-4-oxo-3H,6H,7H,8H-pyrimido[5,4-b][1,4]thiazin-6-yl}ethyl)thiophen-2-yl]formamido}pentanedioic acid

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(SC(CCC3=CC=C(S3)C(=O)NC(CCC(O)=O)C(O)=O)CN2)C(=O)N1

InChI Identifier

InChI=1S/C18H21N5O6S2/c19-18-22-14-13(16(27)23-18)31-9(7-20-14)2-1-8-3-5-11(30-8)15(26)21-10(17(28)29)4-6-12(24)25/h3,5,9-10H,1-2,4,6-7H2,(H,21,26)(H,24,25)(H,28,29)(H4,19,20,22,23,27)

InChI Key

HHKAOUMVRGSKLS-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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
2-heteroaryl carboxamide
Thiophene carboxamide
Thiophene carboxylic acid or derivatives
Aryl thioether
Pyrimidone
Aminopyrimidine
Alkylarylthioether
2,5-disubstituted thiophene
Dicarboxylic acid or derivatives
Para-thiazine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Thiophene
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Thioether
Organoheterocyclic compound
Azacycle
Carboxylic acid
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.046 g/L	ALOGPS
logP	-0.19	ALOGPS
logP	0.67	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	0.63	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	122.62 m³·mol⁻¹	ChemAxon
Polarizability	45.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0248055

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8565295

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10389853

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid (CFc000227590)

MOL for CFc000227590 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

3D MOL for CFc000227590 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

3D SDF for CFc000227590 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

3D-SDF for CFc000227590 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

PDB for CFc000227590 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

3D PDB for CFc000227590 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

SMILES for CFc000227590 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

INCHI for CFc000227590 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

Structure for CFc000227590 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

3D Structure for CFc000227590 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)