ChemFOnt: Showing chemical card for 9H-Xanthene-9-propanoic acid, alpha-amino-alpha-((1S,2S)-2-carboxycyclopropyl)-, (alphaS)- (CFc000233761)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:04:04 UTC

Chemfont ID

CFc000233761

Molecule Identification

Common Name

9H-Xanthene-9-propanoic acid, alpha-amino-alpha-((1S,2S)-2-carboxycyclopropyl)-, (alphaS)-

Definition

2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine, also known as 2-amino-2-(2-carboxycycloprop-1-yl)-3-(xanth-9-yl)propanoic acid, belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on 2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-[(1S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylate	HMDB
2-Amino-2-(2-carboxycycloprop-1-yl)-3-(xanth-9-yl)propanoic acid	HMDB

Chemical Formula

C₂₀H₁₉NO₅

Average Molecular Weight

353.374

Monoisotopic Molecular Weight

353.126322716

IUPAC Name

2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid

Traditional Name

2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CC1C2=CC=CC=C2OC2=CC=CC=C12)(C1CC1C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)

InChI Key

VLZBRVJVCCNPRJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Diaryl ether
Alpha-amino acid
Alpha-amino acid or derivatives
Aralkylamine
Cyclopropanecarboxylic acid
Cyclopropanecarboxylic acid or derivatives
Benzenoid
Dicarboxylic acid or derivatives
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Ether
Primary amine
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organic oxide
Primary aliphatic amine
Organonitrogen compound
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	0.13 g/L	ALOGPS
logP	-0.37	ALOGPS
logP	0.22	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	9.86	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.85 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.69 m³·mol⁻¹	ChemAxon
Polarizability	35.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245578

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3567848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4364840

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9H-Xanthene-9-propanoic acid, alpha-amino-alpha-((1S,2S)-2-carboxycyclopropyl)-, (alphaS)- (CFc000233761)

MOL for CFc000233761 (9H-Xanthene-9-propanoic acid, alpha-amino-alpha-((1S,2S)-2-carboxycyclopropyl)-, (alphaS)-)

3D MOL for CFc000233761 (9H-Xanthene-9-propanoic acid, alpha-amino-alpha-((1S,2S)-2-carboxycyclopropyl)-, (alphaS)-)

3D SDF for CFc000233761 (9H-Xanthene-9-propanoic acid, alpha-amino-alpha-((1S,2S)-2-carboxycyclopropyl)-, (alphaS)-)

3D-SDF for CFc000233761 (9H-Xanthene-9-propanoic acid, alpha-amino-alpha-((1S,2S)-2-carboxycyclopropyl)-, (alphaS)-)

PDB for CFc000233761 (9H-Xanthene-9-propanoic acid, alpha-amino-alpha-((1S,2S)-2-carboxycyclopropyl)-, (alphaS)-)

3D PDB for CFc000233761 (9H-Xanthene-9-propanoic acid, alpha-amino-alpha-((1S,2S)-2-carboxycyclopropyl)-, (alphaS)-)

SMILES for CFc000233761 (9H-Xanthene-9-propanoic acid, alpha-amino-alpha-((1S,2S)-2-carboxycyclopropyl)-, (alphaS)-)

INCHI for CFc000233761 (9H-Xanthene-9-propanoic acid, alpha-amino-alpha-((1S,2S)-2-carboxycyclopropyl)-, (alphaS)-)

Structure for CFc000233761 (9H-Xanthene-9-propanoic acid, alpha-amino-alpha-((1S,2S)-2-carboxycyclopropyl)-, (alphaS)-)

3D Structure for CFc000233761 (9H-Xanthene-9-propanoic acid, alpha-amino-alpha-((1S,2S)-2-carboxycyclopropyl)-, (alphaS)-)