ChemFOnt: Showing chemical card for (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid (CFc000239656)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:54 UTC

Chemfont ID

CFc000239656

Molecule Identification

Common Name

(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid

Definition

2-[2-amino-N-(naphthalen-2-yl)propanamido]pentanedioic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 2-[2-amino-N-(naphthalen-2-yl)propanamido]pentanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2-Amino-N-(naphthalen-2-yl)propanamido]pentanedioate	Generator
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioate	Generator

Chemical Formula

C₁₈H₂₀N₂O₅

Average Molecular Weight

344.367

Monoisotopic Molecular Weight

344.137221752

IUPAC Name

2-[2-amino-N-(naphthalen-2-yl)propanamido]pentanedioic acid

Traditional Name

2-[2-amino-N-(naphthalen-2-yl)propanamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

CC(N)C(=O)N(C(CCC(O)=O)C(O)=O)C1=CC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C18H20N2O5/c1-11(19)17(23)20(15(18(24)25)8-9-16(21)22)14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10-11,15H,8-9,19H2,1H3,(H,21,22)(H,24,25)

InChI Key

HPKYNEZNHPFKGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Glutamic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Naphthalene
Dicarboxylic acid or derivatives
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid
Hydrocarbon derivative
Amine
Primary aliphatic amine
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Primary amine
Organonitrogen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.059 g/L	ALOGPS
logP	-0.8	ALOGPS
logP	-1.1	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	8.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	89.71 m³·mol⁻¹	ChemAxon
Polarizability	34.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0260140

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid (CFc000239656)

MOL for CFc000239656 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

3D MOL for CFc000239656 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

3D SDF for CFc000239656 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

3D-SDF for CFc000239656 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

PDB for CFc000239656 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

3D PDB for CFc000239656 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

SMILES for CFc000239656 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

INCHI for CFc000239656 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

Structure for CFc000239656 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

3D Structure for CFc000239656 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)