ChemFOnt: Showing chemical card for (2S)-2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid (CFc000237530)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:57 UTC

Chemfont ID

CFc000237530

Molecule Identification

Common Name

(2S)-2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid

Definition

5,8,11-tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecane-4,13-dioic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on 5,8,11-tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecane-4,13-dioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5,8,11-Tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecane-4,13-dioate	Generator

Chemical Formula

C₂₂H₃₁N₃O₁₁

Average Molecular Weight

513.5

Monoisotopic Molecular Weight

513.19585883

IUPAC Name

5,8,11-tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecane-4,13-dioic acid

Traditional Name

5,8,11-tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecane-4,13-dioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)C(COCC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C22H31N3O11/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)

InChI Key

OEIYJWYTUDFZBH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Benzylether
Monocyclic benzene moiety
Benzenoid
Amino acid
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid
Dialkyl ether
Ether
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.47 g/L	ALOGPS
logP	-0.21	ALOGPS
logP	-4	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-0.98	ChemAxon
pKa (Strongest Basic)	8.8	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	205.45 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	121.85 m³·mol⁻¹	ChemAxon
Polarizability	49.14 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

HMDB0258006

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

94844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

105125

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid (CFc000237530)

MOL for CFc000237530 ((2S)-2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid)

3D MOL for CFc000237530 ((2S)-2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid)

3D SDF for CFc000237530 ((2S)-2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid)

3D-SDF for CFc000237530 ((2S)-2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid)

PDB for CFc000237530 ((2S)-2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid)

3D PDB for CFc000237530 ((2S)-2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid)

SMILES for CFc000237530 ((2S)-2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid)

INCHI for CFc000237530 ((2S)-2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid)

Structure for CFc000237530 ((2S)-2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid)

3D Structure for CFc000237530 ((2S)-2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid)