ChemFOnt: Showing chemical card for (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid (CFc000234490)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:24 UTC

Chemfont ID

CFc000234490

Molecule Identification

Common Name

(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid

Definition

(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioate	Generator

Chemical Formula

C₂₂H₂₄N₈O₅S

Average Molecular Weight

512.55

Monoisotopic Molecular Weight

512.159037079

IUPAC Name

2-({4-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-7-yl}formamido)hexanedioic acid

Traditional Name

2-({4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl}formamido)hexanedioic acid

CAS Registry Number

Not Available

SMILES

NC1=NC2=NC=C(CN3CCSC4=C3C=CC(=C4)C(=O)NC(CCCC(O)=O)C(O)=O)N=C2C(N)=N1

InChI Identifier

InChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)

InChI Key

WEEYASWRWODDTJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Benzothiazine
Pteridine
Aryl thioether
Tertiary aliphatic/aromatic amine
Medium-chain fatty acid
Dialkylarylamine
Aminopyrimidine
Heterocyclic fatty acid
Alkylarylthioether
Aralkylamine
Para-thiazine
Dicarboxylic acid or derivatives
Pyrazine
Pyrimidine
Benzenoid
Fatty acyl
Imidolactam
Fatty acid
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Tertiary amine
Amino acid
Carboxylic acid
Organoheterocyclic compound
Azacycle
Thioether
Organic nitrogen compound
Organic oxide
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	0.19 g/L	ALOGPS
logP	0.05	ALOGPS
logP	0.4	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	1.79	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	210.54 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	134.8 m³·mol⁻¹	ChemAxon
Polarizability	52.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0254965

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19534265

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20730824

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid (CFc000234490)

MOL for CFc000234490 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

3D MOL for CFc000234490 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

3D SDF for CFc000234490 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

3D-SDF for CFc000234490 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

PDB for CFc000234490 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

3D PDB for CFc000234490 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

SMILES for CFc000234490 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

INCHI for CFc000234490 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

Structure for CFc000234490 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

3D Structure for CFc000234490 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)