ChemFOnt: Showing chemical card for 2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid (CFc000229753)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:43 UTC

Chemfont ID

CFc000229753

Molecule Identification

Common Name

2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid

Definition

2-({2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl}({2-[bis(carboxymethyl)amino]cyclohexyl})amino)acetic 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 2-({2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl}({2-[bis(carboxymethyl)amino]cyclohexyl})amino)acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl}({2-[bis(carboxymethyl)amino]cyclohexyl})amino)acetate	Generator
2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetate	Generator

Chemical Formula

C₂₆H₃₄N₄O₁₀S

Average Molecular Weight

594.64

Monoisotopic Molecular Weight

594.199564485

IUPAC Name

2-({2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl}({2-[bis(carboxymethyl)amino]cyclohexyl})amino)acetic acid

Traditional Name

({2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl}({2-[bis(carboxymethyl)amino]cyclohexyl})amino)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN(CC(O)=O)C(CN(CC(O)=O)C1CCCCC1N(CC(O)=O)CC(O)=O)CC1=CC=C(C=C1)N=C=S

InChI Identifier

InChI=1S/C26H34N4O10S/c31-22(32)11-28(12-23(33)34)19(9-17-5-7-18(8-6-17)27-16-41)10-29(13-24(35)36)20-3-1-2-4-21(20)30(14-25(37)38)15-26(39)40/h5-8,19-21H,1-4,9-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)

InChI Key

QZVREUUCWLULJM-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
Amphetamine or derivatives
Aralkylamine
Cyclohexylamine
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Isothiocyanate
Organic 1,3-dipolar compound
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organonitrogen compound
Organooxygen compound
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	0.16 g/L	ALOGPS
logP	0.58	ALOGPS
logP	-1.7	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.09	ChemAxon
pKa (Strongest Basic)	10.01	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	208.58 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	148.63 m³·mol⁻¹	ChemAxon
Polarizability	58.48 Å³	ChemAxon
Number of Rings	2	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

HMDB0259654

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26503579

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15045033

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid (CFc000229753)

MOL for CFc000229753 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

3D MOL for CFc000229753 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

3D SDF for CFc000229753 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

3D-SDF for CFc000229753 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

PDB for CFc000229753 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

3D PDB for CFc000229753 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

SMILES for CFc000229753 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

INCHI for CFc000229753 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

Structure for CFc000229753 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)

3D Structure for CFc000229753 (2-[[(1R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid)