ChemFOnt: Showing chemical card for (2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid (CFc000237131)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:14 UTC

Chemfont ID

CFc000237131

Molecule Identification

Common Name

(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid

Definition

(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid, also known as 2-[2-amino-N-(2-{[hydroxy(phenyl)methylidene]amino}ethyl)-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanoate, 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 (2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoate	Generator
2-[2-Amino-N-(2-{[hydroxy(phenyl)methylidene]amino}ethyl)-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanoate	HMDB

Chemical Formula

C₂₁H₂₉N₅O₄

Average Molecular Weight

415.494

Monoisotopic Molecular Weight

415.221954434

IUPAC Name

2-[2-amino-3-(1H-imidazol-5-yl)-N-[2-(phenylformamido)ethyl]propanamido]-4-methylpentanoic acid

Traditional Name

2-[2-amino-3-(3H-imidazol-4-yl)-N-[2-(phenylformamido)ethyl]propanamido]-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(N(CCNC(=O)C1=CC=CC=C1)C(=O)C(N)CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C21H29N5O4/c1-14(2)10-18(21(29)30)26(20(28)17(22)11-16-12-23-13-25-16)9-8-24-19(27)15-6-4-3-5-7-15/h3-7,12-14,17-18H,8-11,22H2,1-2H3,(H,23,25)(H,24,27)(H,29,30)

InChI Key

SETHRHBTCVMBTL-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
Histidine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Imidazole
Tertiary carboxylic acid amide
Azole
Carboxamide group
Amino acid or derivatives
Amino acid
Azacycle
Carboximidic acid
Carboximidic acid derivative
Organoheterocyclic compound
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxide
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.18 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	-1.6	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.41 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	111.99 m³·mol⁻¹	ChemAxon
Polarizability	44.69 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

HMDB0257607

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15981547

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17827209

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-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid (CFc000237131)

MOL for CFc000237131 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

3D MOL for CFc000237131 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

3D SDF for CFc000237131 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

3D-SDF for CFc000237131 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

PDB for CFc000237131 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

3D PDB for CFc000237131 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

SMILES for CFc000237131 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

INCHI for CFc000237131 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

Structure for CFc000237131 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)

3D Structure for CFc000237131 ((2S)-2-[[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl]-(2-benzamidoethyl)amino]-4-methylpentanoic acid)